GENERAL INFO

Title: 000280966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O4S2
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: -1624.57857824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0213 -0.0041 -2.0006 2.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1161 -115.5275 -120.7512 -2.7168 0.0174 -0.0179

JOB |

Energies

Energy Value Units
SCF Done: -1624.57857197 Eh
Zero-point correction 0.173312 Eh
Thermal correction to Energy 0.190511 Eh
Thermal correction to Enthalpy 0.191456 Eh
Thermal correction to Gibbs Free Energy 0.128880 Eh
Sum of electronic and zero-point Energies -1624.405260 Eh
Sum of electronic and thermal Energies -1624.388061 Eh
Sum of electronic and thermal Enthalpies -1624.387116 Eh
Sum of electronic and thermal Free Energies -1624.449691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0228 -0.0036 -2.0005 2.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6093 -116.0336 -116.8114 -2.7234 -0.0247 0.0017

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