GENERAL INFO

Title: 000190745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 2 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: -1003.70430597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4774 2.9944 -0.0146 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9410 -84.3138 -88.4455 6.0489 -1.5099 -0.6158

JOB |

Energies

Energy Value Units
SCF Done: -1003.70427959 Eh
Zero-point correction 0.134062 Eh
Thermal correction to Energy 0.146541 Eh
Thermal correction to Enthalpy 0.147485 Eh
Thermal correction to Gibbs Free Energy 0.094327 Eh
Sum of electronic and zero-point Energies -1003.570218 Eh
Sum of electronic and thermal Energies -1003.557738 Eh
Sum of electronic and thermal Enthalpies -1003.556794 Eh
Sum of electronic and thermal Free Energies -1003.609952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5248 2.9545 0.0069 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0250 -83.4147 -88.7139 5.9134 -0.0046 -0.0047

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