GENERAL INFO

Title: 000281343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N7O2S
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: -1316.73228579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1492 4.3466 -1.9668 7.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0286 -130.7464 -124.5106 40.1212 20.0267 3.9256

JOB |

Energies

Energy Value Units
SCF Done: -1316.73223118 Eh
Zero-point correction 0.192393 Eh
Thermal correction to Energy 0.212689 Eh
Thermal correction to Enthalpy 0.213633 Eh
Thermal correction to Gibbs Free Energy 0.140028 Eh
Sum of electronic and zero-point Energies -1316.539839 Eh
Sum of electronic and thermal Energies -1316.519542 Eh
Sum of electronic and thermal Enthalpies -1316.518598 Eh
Sum of electronic and thermal Free Energies -1316.592203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3340 4.2561 -1.5308 7.7831

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6560 -131.3300 -121.5865 38.2170 20.9878 5.5577

Report data Creative Commons License
This HTML file Creative Commons License