GENERAL INFO

Title: 000289921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183006
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: -835.221366249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4771 1.9437 0.0109 3.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2219 -64.1924 -72.5804 -10.5672 0.0388 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -835.221360620 Eh
Zero-point correction 0.108828 Eh
Thermal correction to Energy 0.117437 Eh
Thermal correction to Enthalpy 0.118382 Eh
Thermal correction to Gibbs Free Energy 0.074727 Eh
Sum of electronic and zero-point Energies -835.112532 Eh
Sum of electronic and thermal Energies -835.103923 Eh
Sum of electronic and thermal Enthalpies -835.102979 Eh
Sum of electronic and thermal Free Energies -835.146633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5071 -1.9050 -0.0101 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6369 -63.6895 -72.5803 11.4725 -0.0384 0.0034

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