GENERAL INFO

Title: 000100619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 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: -1122.49081000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0050 -7.1380 3.4794 9.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8813 -112.0734 -115.9728 19.1768 -7.6370 -0.6534

JOB |

Energies

Energy Value Units
SCF Done: -1122.49083808 Eh
Zero-point correction 0.242155 Eh
Thermal correction to Energy 0.257426 Eh
Thermal correction to Enthalpy 0.258370 Eh
Thermal correction to Gibbs Free Energy 0.199476 Eh
Sum of electronic and zero-point Energies -1122.248683 Eh
Sum of electronic and thermal Energies -1122.233412 Eh
Sum of electronic and thermal Enthalpies -1122.232468 Eh
Sum of electronic and thermal Free Energies -1122.291362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2642 7.7370 0.0726 9.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3420 -108.5475 -115.8067 19.5080 -1.5458 0.3501

Report data Creative Commons License
This HTML file Creative Commons License