GENERAL INFO

Title: 000035463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -935.571992083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 1.1795 0.0000 1.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7518 -84.6946 -100.4390 -0.0002 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -935.571992085 Eh
Zero-point correction 0.171325 Eh
Thermal correction to Energy 0.181299 Eh
Thermal correction to Enthalpy 0.182243 Eh
Thermal correction to Gibbs Free Energy 0.135968 Eh
Sum of electronic and zero-point Energies -935.400667 Eh
Sum of electronic and thermal Energies -935.390693 Eh
Sum of electronic and thermal Enthalpies -935.389749 Eh
Sum of electronic and thermal Free Energies -935.436024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1795 0.0000 1.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7518 -84.1739 -100.4390 0.0001 -0.0001 0.0000

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