GENERAL INFO

Title: 000141959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -872.669620487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4616 -0.7076 0.0003 3.5332

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5822 -46.8851 -71.9120 -3.3318 0.0003 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -872.669621014 Eh
Zero-point correction 0.119745 Eh
Thermal correction to Energy 0.129001 Eh
Thermal correction to Enthalpy 0.129945 Eh
Thermal correction to Gibbs Free Energy 0.085563 Eh
Sum of electronic and zero-point Energies -872.549876 Eh
Sum of electronic and thermal Energies -872.540620 Eh
Sum of electronic and thermal Enthalpies -872.539676 Eh
Sum of electronic and thermal Free Energies -872.584058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0559 0.3183 0.0001 3.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2994 -46.8016 -71.9121 2.8400 -0.0001 0.0014

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