GENERAL INFO

Title: 000096028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 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: -799.347905156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4139 2.8030 -0.0003 3.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6508 -68.0060 -76.5914 5.2322 0.0000 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -799.347922193 Eh
Zero-point correction 0.131608 Eh
Thermal correction to Energy 0.139965 Eh
Thermal correction to Enthalpy 0.140909 Eh
Thermal correction to Gibbs Free Energy 0.098075 Eh
Sum of electronic and zero-point Energies -799.216314 Eh
Sum of electronic and thermal Energies -799.207957 Eh
Sum of electronic and thermal Enthalpies -799.207013 Eh
Sum of electronic and thermal Free Energies -799.249847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3412 1.5872 0.0003 3.6990

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5492 -62.5277 -76.5919 -4.7959 0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License