GENERAL INFO

Title: 000038293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 N 1 O 3 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: -909.317453098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0144 -4.8263 -0.0147 6.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1380 -71.8730 -69.6278 7.7833 -0.0426 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -909.317453142 Eh
Zero-point correction 0.102905 Eh
Thermal correction to Energy 0.113423 Eh
Thermal correction to Enthalpy 0.114367 Eh
Thermal correction to Gibbs Free Energy 0.065705 Eh
Sum of electronic and zero-point Energies -909.214548 Eh
Sum of electronic and thermal Energies -909.204030 Eh
Sum of electronic and thermal Enthalpies -909.203086 Eh
Sum of electronic and thermal Free Energies -909.251749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0391 4.8056 -0.0113 6.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2182 -70.9075 -69.6277 8.1849 0.0345 0.0066

Report data Creative Commons License
This HTML file Creative Commons License