GENERAL INFO

Title: 000095680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 N 4 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: -1285.86801128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2171 -6.8128 0.0745 6.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8669 -99.3867 -92.7321 5.8412 -1.9614 0.7022

JOB |

Energies

Energy Value Units
SCF Done: -1285.86797824 Eh
Zero-point correction 0.148048 Eh
Thermal correction to Energy 0.161121 Eh
Thermal correction to Enthalpy 0.162065 Eh
Thermal correction to Gibbs Free Energy 0.107114 Eh
Sum of electronic and zero-point Energies -1285.719930 Eh
Sum of electronic and thermal Energies -1285.706858 Eh
Sum of electronic and thermal Enthalpies -1285.705913 Eh
Sum of electronic and thermal Free Energies -1285.760864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4574 6.6590 0.0082 6.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1078 -101.7849 -92.8622 0.7474 -0.0059 0.0172

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