GENERAL INFO

Title: 000143843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 1 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: -798.362566557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6693 4.7278 -0.0077 8.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7781 -64.0438 -67.4842 8.7117 0.0284 0.0304

JOB |

Energies

Energy Value Units
SCF Done: -798.362567009 Eh
Zero-point correction 0.125468 Eh
Thermal correction to Energy 0.134680 Eh
Thermal correction to Enthalpy 0.135624 Eh
Thermal correction to Gibbs Free Energy 0.090429 Eh
Sum of electronic and zero-point Energies -798.237099 Eh
Sum of electronic and thermal Energies -798.227887 Eh
Sum of electronic and thermal Enthalpies -798.226943 Eh
Sum of electronic and thermal Free Energies -798.272138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9725 4.2685 -0.0026 8.1753

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6377 -60.5325 -67.4841 -6.5741 0.0428 -0.0305

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