GENERAL INFO

Title: 000197811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 N 2 O 3 S 1
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: -1001.48996377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7182 -2.2110 -0.0007 3.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1579 -77.4509 -81.8238 13.5811 -0.0026 -0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1001.48994739 Eh
Zero-point correction 0.105733 Eh
Thermal correction to Energy 0.116137 Eh
Thermal correction to Enthalpy 0.117081 Eh
Thermal correction to Gibbs Free Energy 0.068860 Eh
Sum of electronic and zero-point Energies -1001.384214 Eh
Sum of electronic and thermal Energies -1001.373811 Eh
Sum of electronic and thermal Enthalpies -1001.372867 Eh
Sum of electronic and thermal Free Energies -1001.421087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8728 -2.0061 -0.0007 3.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9703 -80.2644 -81.8245 14.1881 -0.0032 -0.0041

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