GENERAL INFO

Title: 000242774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4S2
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: -1515.95332509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 7.1276 0.0638 7.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3363 -115.7648 -124.6133 0.0017 0.1828 -0.0204

JOB |

Energies

Energy Value Units
SCF Done: -1515.95332507 Eh
Zero-point correction 0.174076 Eh
Thermal correction to Energy 0.190888 Eh
Thermal correction to Enthalpy 0.191833 Eh
Thermal correction to Gibbs Free Energy 0.129167 Eh
Sum of electronic and zero-point Energies -1515.779249 Eh
Sum of electronic and thermal Energies -1515.762437 Eh
Sum of electronic and thermal Enthalpies -1515.761492 Eh
Sum of electronic and thermal Free Energies -1515.824158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.1276 -0.0634 7.1279

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3366 -112.7792 -124.6127 0.0006 0.2232 -0.0104

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