GENERAL INFO

Title: 000208280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 3 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: -1437.47422297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5950 -7.4760 0.0003 8.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7400 -105.7470 -99.9907 6.1495 0.0019 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1437.47421234 Eh
Zero-point correction 0.109571 Eh
Thermal correction to Energy 0.122911 Eh
Thermal correction to Enthalpy 0.123855 Eh
Thermal correction to Gibbs Free Energy 0.067441 Eh
Sum of electronic and zero-point Energies -1437.364641 Eh
Sum of electronic and thermal Energies -1437.351302 Eh
Sum of electronic and thermal Enthalpies -1437.350357 Eh
Sum of electronic and thermal Free Energies -1437.406772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9878 -7.2197 0.0003 8.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3991 -107.4265 -99.9905 5.7415 0.0018 -0.0007

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