GENERAL INFO

Title: dimethametryn_CONF15_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403171
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: -1104.08132895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 -2.0624 -0.2256 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7096 -109.2801 -115.0086 -0.9485 -3.1043 -0.3931

JOB |

Energies

Energy Value Units
SCF Done: -1104.08132895 Eh
Zero-point correction 0.324949 Eh
Thermal correction to Energy 0.344640 Eh
Thermal correction to Enthalpy 0.345584 Eh
Thermal correction to Gibbs Free Energy 0.275581 Eh
Sum of electronic and zero-point Energies -1103.756380 Eh
Sum of electronic and thermal Energies -1103.736689 Eh
Sum of electronic and thermal Enthalpies -1103.735745 Eh
Sum of electronic and thermal Free Energies -1103.805748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 -2.0624 -0.2256 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7096 -109.2801 -115.0086 -0.9485 -3.1043 -0.3931

JOB |

Energies

Energy Value Units
SCF Done: -1104.08132895 Eh

Energy Value Units
HF -1104.0813289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 -2.0624 -0.2256 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7096 -109.2801 -115.0086 -0.9485 -3.1043 -0.3931

JOB |

Energies

Energy Value Units
SCF Done: -1104.08132895 Eh

Energy Value Units
HF -1104.0813289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7319 -2.0624 -0.2256 2.2000

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7096 -109.2801 -115.0086 -0.9485 -3.1043 -0.3931

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1104.13587881 Eh

Energy Value Units
HF -1104.1358788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6719 -2.0042 -0.2142 2.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8522 -108.8524 -114.6517 -0.9989 -3.0872 -0.3123

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