GENERAL INFO

Title: 000198410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 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: -926.325222077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1683 1.4805 0.0002 2.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7703 -66.7268 -76.4697 0.5427 -0.0032 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -926.325197844 Eh
Zero-point correction 0.101161 Eh
Thermal correction to Energy 0.110380 Eh
Thermal correction to Enthalpy 0.111324 Eh
Thermal correction to Gibbs Free Energy 0.065815 Eh
Sum of electronic and zero-point Energies -926.224037 Eh
Sum of electronic and thermal Energies -926.214818 Eh
Sum of electronic and thermal Enthalpies -926.213874 Eh
Sum of electronic and thermal Free Energies -926.259383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2588 -1.3379 -0.0002 2.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7675 -66.9723 -76.4694 1.2470 0.0034 0.0010

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