GENERAL INFO

Title: dimethametryn_CONF52_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403167
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H21N5S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1104.08134531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 -1.6869 0.1878 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0729 -106.9741 -114.9810 7.9510 -1.6817 0.4062

JOB |

Energies

Energy Value Units
SCF Done: -1104.08134531 Eh
Zero-point correction 0.324929 Eh
Thermal correction to Energy 0.344647 Eh
Thermal correction to Enthalpy 0.345591 Eh
Thermal correction to Gibbs Free Energy 0.275618 Eh
Sum of electronic and zero-point Energies -1103.756416 Eh
Sum of electronic and thermal Energies -1103.736699 Eh
Sum of electronic and thermal Enthalpies -1103.735755 Eh
Sum of electronic and thermal Free Energies -1103.805728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 -1.6869 0.1878 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0729 -106.9741 -114.9810 7.9510 -1.6817 0.4062

JOB |

Energies

Energy Value Units
SCF Done: -1104.08134531 Eh

Energy Value Units
HF -1104.0813453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 -1.6869 0.1878 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0729 -106.9741 -114.9810 7.9510 -1.6817 0.4062

JOB |

Energies

Energy Value Units
SCF Done: -1104.08134531 Eh

Energy Value Units
HF -1104.0813453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6943 -1.6869 0.1878 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0729 -106.9741 -114.9810 7.9510 -1.6817 0.4062

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -1104.13599110 Eh

Energy Value Units
HF -1104.1359911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6190 -1.6492 0.1705 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8971 -106.6582 -114.6259 7.6334 -1.6395 0.4487

Report data Creative Commons License
This HTML file Creative Commons License