GENERAL INFO

Title: 000270714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4O2S2
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: -1319.33279102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8874 5.4559 0.0064 5.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5643 -77.1816 -90.7546 7.5103 -0.0164 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1319.33279187 Eh
Zero-point correction 0.090598 Eh
Thermal correction to Energy 0.101602 Eh
Thermal correction to Enthalpy 0.102546 Eh
Thermal correction to Gibbs Free Energy 0.053130 Eh
Sum of electronic and zero-point Energies -1319.242194 Eh
Sum of electronic and thermal Energies -1319.231190 Eh
Sum of electronic and thermal Enthalpies -1319.230246 Eh
Sum of electronic and thermal Free Energies -1319.279662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9479 5.4347 -0.0082 5.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6701 -75.8868 -90.7546 -6.3386 -0.0151 -0.0077

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