GENERAL INFO

Title: 000064055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 1 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: -969.051482598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0912 -5.2775 0.7831 5.4457

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2078 -91.4886 -92.3382 -1.1677 3.3006 1.8930

JOB |

Energies

Energy Value Units
SCF Done: -969.051417596 Eh
Zero-point correction 0.181809 Eh
Thermal correction to Energy 0.194576 Eh
Thermal correction to Enthalpy 0.195520 Eh
Thermal correction to Gibbs Free Energy 0.141339 Eh
Sum of electronic and zero-point Energies -968.869609 Eh
Sum of electronic and thermal Energies -968.856842 Eh
Sum of electronic and thermal Enthalpies -968.855898 Eh
Sum of electronic and thermal Free Energies -968.910078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8702 -5.3261 0.7279 5.4456

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0718 -93.9835 -92.4817 -4.5406 0.9149 0.6672

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