GENERAL INFO

Title: 000092438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 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: -1512.64855686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5240 -4.1730 -0.0023 5.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2809 -95.7085 -105.3587 -13.3022 -0.0143 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1512.64855123 Eh
Zero-point correction 0.114314 Eh
Thermal correction to Energy 0.128584 Eh
Thermal correction to Enthalpy 0.129528 Eh
Thermal correction to Gibbs Free Energy 0.070587 Eh
Sum of electronic and zero-point Energies -1512.534237 Eh
Sum of electronic and thermal Energies -1512.519967 Eh
Sum of electronic and thermal Enthalpies -1512.519023 Eh
Sum of electronic and thermal Free Energies -1512.577965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6524 4.0608 -0.0023 5.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1654 -95.3604 -105.3586 -12.3557 0.0144 -0.0030

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