GENERAL INFO

Title: 000053420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1004.89663332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1155 2.4496 -0.3180 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5889 -88.4262 -91.7375 9.5058 -0.9432 0.9292

JOB |

Energies

Energy Value Units
SCF Done: -1004.89661675 Eh
Zero-point correction 0.155571 Eh
Thermal correction to Energy 0.167907 Eh
Thermal correction to Enthalpy 0.168851 Eh
Thermal correction to Gibbs Free Energy 0.114289 Eh
Sum of electronic and zero-point Energies -1004.741045 Eh
Sum of electronic and thermal Energies -1004.728710 Eh
Sum of electronic and thermal Enthalpies -1004.727766 Eh
Sum of electronic and thermal Free Energies -1004.782327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1775 2.3756 0.4386 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9095 -89.8591 -91.7646 -7.6941 -1.5760 -0.7863

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