GENERAL INFO

Title: 000286970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -971.145616057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6404 3.0698 0.0601 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3256 -80.3109 -103.4029 -0.1190 -0.2708 0.4360

JOB |

Energies

Energy Value Units
SCF Done: -971.145595627 Eh
Zero-point correction 0.209582 Eh
Thermal correction to Energy 0.223380 Eh
Thermal correction to Enthalpy 0.224324 Eh
Thermal correction to Gibbs Free Energy 0.167459 Eh
Sum of electronic and zero-point Energies -970.936014 Eh
Sum of electronic and thermal Energies -970.922216 Eh
Sum of electronic and thermal Enthalpies -970.921272 Eh
Sum of electronic and thermal Free Energies -970.978137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5414 3.0892 0.0012 3.1363

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5346 -79.8201 -103.4144 0.8102 0.0058 -0.0064

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