GENERAL INFO

Title: 000101464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 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: -1083.22166298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4865 0.9589 0.9331 3.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6804 -102.2862 -107.1026 -10.2173 -4.1209 -1.7500

JOB |

Energies

Energy Value Units
SCF Done: -1083.22167533 Eh
Zero-point correction 0.200728 Eh
Thermal correction to Energy 0.214404 Eh
Thermal correction to Enthalpy 0.215348 Eh
Thermal correction to Gibbs Free Energy 0.160436 Eh
Sum of electronic and zero-point Energies -1083.020947 Eh
Sum of electronic and thermal Energies -1083.007271 Eh
Sum of electronic and thermal Enthalpies -1083.006327 Eh
Sum of electronic and thermal Free Energies -1083.061239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4662 -0.9775 0.9880 3.7345

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3809 -102.5852 -106.9776 -10.0889 3.7935 1.6340

Report data Creative Commons License
This HTML file Creative Commons License