GENERAL INFO

Title: 000239540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H5NOS
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: -835.220718003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7105 -0.7457 0.0008 7.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4149 -65.3302 -72.7976 2.4479 0.0018 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -835.220681055 Eh
Zero-point correction 0.109067 Eh
Thermal correction to Energy 0.117812 Eh
Thermal correction to Enthalpy 0.118756 Eh
Thermal correction to Gibbs Free Energy 0.074871 Eh
Sum of electronic and zero-point Energies -835.111614 Eh
Sum of electronic and thermal Energies -835.102869 Eh
Sum of electronic and thermal Enthalpies -835.101925 Eh
Sum of electronic and thermal Free Energies -835.145810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6489 1.2257 0.0008 7.7465

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2642 -66.0650 -72.7972 4.0459 -0.0027 0.0019

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