GENERAL INFO

Title: 000009225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -722.023258140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4960 -0.6495 0.0000 3.5558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9323 -50.0589 -63.2290 1.5385 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -722.023235609 Eh
Zero-point correction 0.099939 Eh
Thermal correction to Energy 0.106547 Eh
Thermal correction to Enthalpy 0.107491 Eh
Thermal correction to Gibbs Free Energy 0.068728 Eh
Sum of electronic and zero-point Energies -721.923296 Eh
Sum of electronic and thermal Energies -721.916688 Eh
Sum of electronic and thermal Enthalpies -721.915744 Eh
Sum of electronic and thermal Free Energies -721.954508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5546 0.0999 0.0000 3.5560

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3478 -49.8704 -63.2287 1.0126 0.0002 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License