GENERAL INFO

Title: dimethametryn_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403170
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: -1104.08140193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9958 -1.5047 0.0389 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7873 -105.5018 -115.2589 8.7590 -1.0349 0.5393

JOB |

Energies

Energy Value Units
SCF Done: -1104.08140193 Eh
Zero-point correction 0.324977 Eh
Thermal correction to Energy 0.344647 Eh
Thermal correction to Enthalpy 0.345592 Eh
Thermal correction to Gibbs Free Energy 0.275682 Eh
Sum of electronic and zero-point Energies -1103.756425 Eh
Sum of electronic and thermal Energies -1103.736755 Eh
Sum of electronic and thermal Enthalpies -1103.735810 Eh
Sum of electronic and thermal Free Energies -1103.805720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9958 -1.5047 0.0389 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7872 -105.5018 -115.2589 8.7590 -1.0349 0.5393

JOB |

Energies

Energy Value Units
SCF Done: -1104.08140193 Eh

Energy Value Units
HF -1104.0814019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9958 -1.5047 0.0389 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7872 -105.5018 -115.2589 8.7590 -1.0349 0.5393

JOB |

Energies

Energy Value Units
SCF Done: -1104.08140193 Eh

Energy Value Units
HF -1104.0814019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9958 -1.5047 0.0389 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7872 -105.5018 -115.2589 8.7590 -1.0349 0.5393

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.13598363 Eh

Energy Value Units
HF -1104.1359836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9223 -1.4731 0.0258 2.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5109 -105.2541 -114.9091 8.4469 -0.9994 0.5793

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