GENERAL INFO

Title: 000101005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -968.982347526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1968 -2.2046 -1.4667 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3370 -89.8249 -87.6764 -10.1658 -1.0073 -0.3991

JOB |

Energies

Energy Value Units
SCF Done: -968.982379648 Eh
Zero-point correction 0.179102 Eh
Thermal correction to Energy 0.191654 Eh
Thermal correction to Enthalpy 0.192598 Eh
Thermal correction to Gibbs Free Energy 0.136800 Eh
Sum of electronic and zero-point Energies -968.803277 Eh
Sum of electronic and thermal Energies -968.790725 Eh
Sum of electronic and thermal Enthalpies -968.789781 Eh
Sum of electronic and thermal Free Energies -968.845579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1326 2.5244 0.8880 2.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7236 -90.0498 -87.5869 9.6397 -1.3144 0.4739

Report data Creative Commons License
This HTML file Creative Commons License