GENERAL INFO

Title: 000241608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146366
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: -835.222814107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5569 -2.4902 -0.0001 5.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0649 -66.9419 -72.7850 9.1874 0.0010 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -835.222805421 Eh
Zero-point correction 0.108578 Eh
Thermal correction to Energy 0.117296 Eh
Thermal correction to Enthalpy 0.118240 Eh
Thermal correction to Gibbs Free Energy 0.074274 Eh
Sum of electronic and zero-point Energies -835.114228 Eh
Sum of electronic and thermal Energies -835.105510 Eh
Sum of electronic and thermal Enthalpies -835.104566 Eh
Sum of electronic and thermal Free Energies -835.148532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4673 2.6477 0.0000 5.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3429 -68.5598 -72.7847 9.8103 -0.0016 0.0000

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