GENERAL INFO

Title: 000102208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -797.182114371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0832 1.6466 -0.1262 4.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4351 -56.2567 -68.1279 7.2871 0.1460 -0.2848

JOB |

Energies

Energy Value Units
SCF Done: -797.182112703 Eh
Zero-point correction 0.102869 Eh
Thermal correction to Energy 0.111815 Eh
Thermal correction to Enthalpy 0.112759 Eh
Thermal correction to Gibbs Free Energy 0.067174 Eh
Sum of electronic and zero-point Energies -797.079244 Eh
Sum of electronic and thermal Energies -797.070298 Eh
Sum of electronic and thermal Enthalpies -797.069354 Eh
Sum of electronic and thermal Free Energies -797.114938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1028 1.6023 0.0005 4.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1967 -56.4488 -68.1259 -8.2537 -0.0334 0.0014

Report data Creative Commons License
This HTML file Creative Commons License