GENERAL INFO

Title: 000232140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4S2
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: -1285.86420170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 4.5048 1.2418 5.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4654 -91.9913 -91.4611 -3.1571 -2.4966 2.0171

JOB |

Energies

Energy Value Units
SCF Done: -1285.86421013 Eh
Zero-point correction 0.148121 Eh
Thermal correction to Energy 0.161158 Eh
Thermal correction to Enthalpy 0.162102 Eh
Thermal correction to Gibbs Free Energy 0.107282 Eh
Sum of electronic and zero-point Energies -1285.716090 Eh
Sum of electronic and thermal Energies -1285.703053 Eh
Sum of electronic and thermal Enthalpies -1285.702108 Eh
Sum of electronic and thermal Free Energies -1285.756928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2267 4.3320 -0.0043 5.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4983 -86.2420 -92.8102 5.2959 0.0385 0.0102

Report data Creative Commons License
This HTML file Creative Commons License