GENERAL INFO

Title: 000209194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -992.607975683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2021 -1.3657 1.6057 4.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.1280 -85.1860 -85.1918 6.7589 8.0154 8.7590

JOB |

Energies

Energy Value Units
SCF Done: -992.607950336 Eh
Zero-point correction 0.233100 Eh
Thermal correction to Energy 0.247815 Eh
Thermal correction to Enthalpy 0.248759 Eh
Thermal correction to Gibbs Free Energy 0.191427 Eh
Sum of electronic and zero-point Energies -992.374850 Eh
Sum of electronic and thermal Energies -992.360136 Eh
Sum of electronic and thermal Enthalpies -992.359191 Eh
Sum of electronic and thermal Free Energies -992.416523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6379 0.6333 1.2265 3.8909

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.0998 -76.4899 -94.3672 10.8534 -2.8754 -1.6996

Report data Creative Commons License
This HTML file Creative Commons License