GENERAL INFO

Title: 000256902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N7O3S
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: -1391.93357432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7088 -6.8687 -2.9869 7.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6561 -134.3426 -131.2267 34.4474 -21.1058 -0.0878

JOB |

Energies

Energy Value Units
SCF Done: -1391.93355568 Eh
Zero-point correction 0.201171 Eh
Thermal correction to Energy 0.220455 Eh
Thermal correction to Enthalpy 0.221399 Eh
Thermal correction to Gibbs Free Energy 0.151563 Eh
Sum of electronic and zero-point Energies -1391.732384 Eh
Sum of electronic and thermal Energies -1391.713101 Eh
Sum of electronic and thermal Enthalpies -1391.712157 Eh
Sum of electronic and thermal Free Energies -1391.781993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7282 -7.0711 2.4570 7.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2371 -134.5945 -131.9143 -35.4067 -22.7640 -0.3882

Report data Creative Commons License
This HTML file Creative Commons License