GENERAL INFO

Title: 000287441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H6N2O4S2
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: -1589.86402700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3546 3.8033 1.6256 7.5821

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7667 -133.5923 -111.9823 14.8656 0.5902 0.0176

JOB |

Energies

Energy Value Units
SCF Done: -1589.86403965 Eh
Zero-point correction 0.147888 Eh
Thermal correction to Energy 0.163747 Eh
Thermal correction to Enthalpy 0.164691 Eh
Thermal correction to Gibbs Free Energy 0.101843 Eh
Sum of electronic and zero-point Energies -1589.716151 Eh
Sum of electronic and thermal Energies -1589.700293 Eh
Sum of electronic and thermal Enthalpies -1589.699349 Eh
Sum of electronic and thermal Free Energies -1589.762197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7511 -3.2416 1.1852 7.5822

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2197 -135.3691 -111.8716 14.3192 -1.7015 0.3081

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