GENERAL INFO

Title: 000126122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -1038.07132156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2571 -3.9769 -0.6109 4.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8857 -99.7006 -82.2173 -1.3291 -3.1070 0.5228

JOB |

Energies

Energy Value Units
SCF Done: -1038.07131990 Eh
Zero-point correction 0.153563 Eh
Thermal correction to Energy 0.166384 Eh
Thermal correction to Enthalpy 0.167328 Eh
Thermal correction to Gibbs Free Energy 0.111703 Eh
Sum of electronic and zero-point Energies -1037.917757 Eh
Sum of electronic and thermal Energies -1037.904936 Eh
Sum of electronic and thermal Enthalpies -1037.903992 Eh
Sum of electronic and thermal Free Energies -1037.959617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8095 -4.1705 -0.7836 4.6132

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9381 -99.9217 -81.9738 -3.7560 -3.2069 0.3688

Report data Creative Commons License
This HTML file Creative Commons License