GENERAL INFO

Title: 000034778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -784.513593984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1428 1.7397 -0.0002 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5438 -67.8522 -77.3913 -2.5599 -0.0004 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -784.513557914 Eh
Zero-point correction 0.166881 Eh
Thermal correction to Energy 0.176835 Eh
Thermal correction to Enthalpy 0.177779 Eh
Thermal correction to Gibbs Free Energy 0.131759 Eh
Sum of electronic and zero-point Energies -784.346677 Eh
Sum of electronic and thermal Energies -784.336723 Eh
Sum of electronic and thermal Enthalpies -784.335779 Eh
Sum of electronic and thermal Free Energies -784.381798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7438 1.5788 0.0002 1.7452

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5268 -64.4358 -77.3909 2.7949 -0.0009 0.0006

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