GENERAL INFO

Title: 000110016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 2 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: -981.597145733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7788 6.0002 -1.4748 7.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8604 -73.5430 -84.9241 5.4385 -7.7596 5.0317

JOB |

Energies

Energy Value Units
SCF Done: -981.597135161 Eh
Zero-point correction 0.115769 Eh
Thermal correction to Energy 0.127766 Eh
Thermal correction to Enthalpy 0.128710 Eh
Thermal correction to Gibbs Free Energy 0.076282 Eh
Sum of electronic and zero-point Energies -981.481366 Eh
Sum of electronic and thermal Energies -981.469369 Eh
Sum of electronic and thermal Enthalpies -981.468425 Eh
Sum of electronic and thermal Free Energies -981.520853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7270 5.7571 -2.3290 7.2428

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7574 -71.6158 -87.1819 2.6152 -8.2879 3.3710

Report data Creative Commons License
This HTML file Creative Commons License