GENERAL INFO

Title: 000094464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61748
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: -1004.74779833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7916 2.2209 3.1324 9.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9894 -79.4036 -91.4988 4.6255 6.1774 -7.2509

JOB |

Energies

Energy Value Units
SCF Done: -1004.74778426 Eh
Zero-point correction 0.155636 Eh
Thermal correction to Energy 0.168022 Eh
Thermal correction to Enthalpy 0.168966 Eh
Thermal correction to Gibbs Free Energy 0.117110 Eh
Sum of electronic and zero-point Energies -1004.592148 Eh
Sum of electronic and thermal Energies -1004.579763 Eh
Sum of electronic and thermal Enthalpies -1004.578818 Eh
Sum of electronic and thermal Free Energies -1004.630674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9746 1.4006 -3.0882 9.5939

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9247 -77.4535 -93.2704 -2.9285 6.2189 5.0714

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