GENERAL INFO

Title: 000225089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O4S2
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: -1625.80238785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5620 1.4291 0.1241 1.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1214 -139.7452 -116.4566 -4.2409 -7.3691 -0.3119

JOB |

Energies

Energy Value Units
SCF Done: -1625.80238622 Eh
Zero-point correction 0.196328 Eh
Thermal correction to Energy 0.214374 Eh
Thermal correction to Enthalpy 0.215318 Eh
Thermal correction to Gibbs Free Energy 0.145027 Eh
Sum of electronic and zero-point Energies -1625.606059 Eh
Sum of electronic and thermal Energies -1625.588013 Eh
Sum of electronic and thermal Enthalpies -1625.587068 Eh
Sum of electronic and thermal Free Energies -1625.657359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5462 -1.4384 -0.0783 1.5406

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1211 -140.3382 -116.5233 4.3324 7.3468 0.4223

Report data Creative Commons License
This HTML file Creative Commons License