GENERAL INFO

Title: 000216906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O3S
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: -1325.46731282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4030 2.0466 0.0881 3.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4448 -124.6553 -131.1897 32.1903 0.8184 -0.0899

JOB |

Energies

Energy Value Units
SCF Done: -1325.46732055 Eh
Zero-point correction 0.203812 Eh
Thermal correction to Energy 0.221430 Eh
Thermal correction to Enthalpy 0.222374 Eh
Thermal correction to Gibbs Free Energy 0.154720 Eh
Sum of electronic and zero-point Energies -1325.263508 Eh
Sum of electronic and thermal Energies -1325.245891 Eh
Sum of electronic and thermal Enthalpies -1325.244946 Eh
Sum of electronic and thermal Free Energies -1325.312601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3873 -2.0746 0.0118 3.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3835 -125.4000 -131.1816 -31.7130 -0.0134 -0.0121

Report data Creative Commons License
This HTML file Creative Commons License