GENERAL INFO

Title: 000087031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 3 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: -1063.87097662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8726 -0.0940 3.1977 5.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0725 -86.6271 -98.1504 -3.8804 -12.6164 -4.0711

JOB |

Energies

Energy Value Units
SCF Done: -1063.87097357 Eh
Zero-point correction 0.170981 Eh
Thermal correction to Energy 0.184919 Eh
Thermal correction to Enthalpy 0.185864 Eh
Thermal correction to Gibbs Free Energy 0.130639 Eh
Sum of electronic and zero-point Energies -1063.699992 Eh
Sum of electronic and thermal Energies -1063.686054 Eh
Sum of electronic and thermal Enthalpies -1063.685110 Eh
Sum of electronic and thermal Free Energies -1063.740335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8480 -0.5264 3.1932 5.8289

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4194 -85.8874 -98.8828 -2.9846 -12.1604 -2.6122

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