GENERAL INFO

Title: 000067474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -859.437929431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 -0.5079 -0.0001 0.8098

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3805 -69.6750 -89.4651 2.9433 0.0006 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -859.437940608 Eh
Zero-point correction 0.158382 Eh
Thermal correction to Energy 0.167674 Eh
Thermal correction to Enthalpy 0.168618 Eh
Thermal correction to Gibbs Free Energy 0.123636 Eh
Sum of electronic and zero-point Energies -859.279559 Eh
Sum of electronic and thermal Energies -859.270267 Eh
Sum of electronic and thermal Enthalpies -859.269323 Eh
Sum of electronic and thermal Free Energies -859.314304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6480 -0.4855 -0.0001 0.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1793 -69.4546 -89.4652 2.6073 0.0005 0.0006

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