GENERAL INFO

Title: 000042649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 3 O 3 S 2
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: -1492.77887517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5079 3.2701 -0.0033 8.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4267 -105.2493 -107.2675 -15.4922 0.0115 0.0064

JOB |

Energies

Energy Value Units
SCF Done: -1492.77886455 Eh
Zero-point correction 0.126543 Eh
Thermal correction to Energy 0.140256 Eh
Thermal correction to Enthalpy 0.141200 Eh
Thermal correction to Gibbs Free Energy 0.083838 Eh
Sum of electronic and zero-point Energies -1492.652322 Eh
Sum of electronic and thermal Energies -1492.638608 Eh
Sum of electronic and thermal Enthalpies -1492.637664 Eh
Sum of electronic and thermal Free Energies -1492.695027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7462 2.6573 0.0041 8.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0646 -108.0046 -107.2672 14.7162 0.0151 -0.0073

Report data Creative Commons License
This HTML file Creative Commons License