GENERAL INFO

Title: 000191776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 6 O 2 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: -1428.84538782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0007 2.9168 2.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7678 -92.4160 -96.1869 -5.0350 -0.0050 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1428.84538810 Eh
Zero-point correction 0.099643 Eh
Thermal correction to Energy 0.115050 Eh
Thermal correction to Enthalpy 0.115994 Eh
Thermal correction to Gibbs Free Energy 0.052798 Eh
Sum of electronic and zero-point Energies -1428.745745 Eh
Sum of electronic and thermal Energies -1428.730338 Eh
Sum of electronic and thermal Enthalpies -1428.729394 Eh
Sum of electronic and thermal Free Energies -1428.792590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 -2.9168 2.9168

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8452 -92.3386 -95.4879 4.8355 -0.0003 0.0001

Report data Creative Commons License
This HTML file Creative Commons License