GENERAL INFO

Title: 000096023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -836.447454030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3762 -2.6440 -0.1108 4.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3351 -69.0454 -74.5646 10.2310 0.4743 0.2736

JOB |

Energies

Energy Value Units
SCF Done: -836.447458141 Eh
Zero-point correction 0.131493 Eh
Thermal correction to Energy 0.141222 Eh
Thermal correction to Enthalpy 0.142166 Eh
Thermal correction to Gibbs Free Energy 0.095196 Eh
Sum of electronic and zero-point Energies -836.315966 Eh
Sum of electronic and thermal Energies -836.306236 Eh
Sum of electronic and thermal Enthalpies -836.305292 Eh
Sum of electronic and thermal Free Energies -836.352262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1385 -2.9245 0.0022 4.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7645 -71.9534 -74.5787 9.9419 0.0078 0.0001

Report data Creative Commons License
This HTML file Creative Commons License