GENERAL INFO

Title: 000100448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -897.272434489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7634 0.3056 0.0032 1.7897

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7723 -80.1410 -93.1035 -1.1293 -0.3574 0.7334

JOB |

Energies

Energy Value Units
SCF Done: -897.272437959 Eh
Zero-point correction 0.153513 Eh
Thermal correction to Energy 0.168577 Eh
Thermal correction to Enthalpy 0.169521 Eh
Thermal correction to Gibbs Free Energy 0.107437 Eh
Sum of electronic and zero-point Energies -897.118924 Eh
Sum of electronic and thermal Energies -897.103861 Eh
Sum of electronic and thermal Enthalpies -897.102917 Eh
Sum of electronic and thermal Free Energies -897.165001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7597 0.3260 -0.0002 1.7896

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4407 -80.0909 -93.1465 -0.7246 -0.0166 -0.0036

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