GENERAL INFO

Title: 000076105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -972.392732562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3265 0.5535 -0.1423 3.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5616 -92.5514 -99.7036 0.2812 2.7412 -0.4762

JOB |

Energies

Energy Value Units
SCF Done: -972.392673815 Eh
Zero-point correction 0.236592 Eh
Thermal correction to Energy 0.249423 Eh
Thermal correction to Enthalpy 0.250367 Eh
Thermal correction to Gibbs Free Energy 0.196005 Eh
Sum of electronic and zero-point Energies -972.156082 Eh
Sum of electronic and thermal Energies -972.143251 Eh
Sum of electronic and thermal Enthalpies -972.142307 Eh
Sum of electronic and thermal Free Energies -972.196669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3212 -0.6034 -0.0191 3.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3864 -92.6981 -99.8558 0.4682 -2.0275 -0.1072

Report data Creative Commons License
This HTML file Creative Commons License