GENERAL INFO

Title: 000007116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3068
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: -1063.88887675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5785 0.9331 -1.3116 8.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0950 -87.9643 -102.7582 -0.1669 9.6129 0.3510

JOB |

Energies

Energy Value Units
SCF Done: -1063.88883402 Eh
Zero-point correction 0.171228 Eh
Thermal correction to Energy 0.185310 Eh
Thermal correction to Enthalpy 0.186254 Eh
Thermal correction to Gibbs Free Energy 0.130175 Eh
Sum of electronic and zero-point Energies -1063.717606 Eh
Sum of electronic and thermal Energies -1063.703524 Eh
Sum of electronic and thermal Enthalpies -1063.702580 Eh
Sum of electronic and thermal Free Energies -1063.758659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5816 0.7215 1.4200 8.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7746 -87.8857 -103.1012 0.1591 8.9848 -0.5465

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