GENERAL INFO

Title: 000097246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -1466.94269309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4943 -1.3967 1.9250 6.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8130 -117.2382 -99.7682 14.7057 3.9389 1.8607

JOB |

Energies

Energy Value Units
SCF Done: -1466.94268740 Eh
Zero-point correction 0.108213 Eh
Thermal correction to Energy 0.122550 Eh
Thermal correction to Enthalpy 0.123494 Eh
Thermal correction to Gibbs Free Energy 0.063827 Eh
Sum of electronic and zero-point Energies -1466.834475 Eh
Sum of electronic and thermal Energies -1466.820137 Eh
Sum of electronic and thermal Enthalpies -1466.819193 Eh
Sum of electronic and thermal Free Energies -1466.878860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6075 1.0307 1.7643 6.9162

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8971 -115.6750 -101.4035 15.4649 1.3673 -3.1800

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