GENERAL INFO

Title: 000288316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6N2O3S
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: -964.537946723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0917 -1.5164 -0.0064 7.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4332 -74.0928 -76.8783 -0.1262 -0.0077 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -964.537944822 Eh
Zero-point correction 0.118279 Eh
Thermal correction to Energy 0.130245 Eh
Thermal correction to Enthalpy 0.131189 Eh
Thermal correction to Gibbs Free Energy 0.078815 Eh
Sum of electronic and zero-point Energies -964.419666 Eh
Sum of electronic and thermal Energies -964.407700 Eh
Sum of electronic and thermal Enthalpies -964.406756 Eh
Sum of electronic and thermal Free Energies -964.459130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1067 1.4444 0.0010 7.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4721 -73.7565 -76.8783 -0.7884 0.0040 0.0002

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