GENERAL INFO

Title: 000271498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12S
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: -785.673087406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4025 0.1700 1.7574 1.8110

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2511 -67.4743 -78.6862 1.2395 -0.0361 3.4347

JOB |

Energies

Energy Value Units
SCF Done: -785.673100778 Eh
Zero-point correction 0.186599 Eh
Thermal correction to Energy 0.198438 Eh
Thermal correction to Enthalpy 0.199382 Eh
Thermal correction to Gibbs Free Energy 0.146895 Eh
Sum of electronic and zero-point Energies -785.486501 Eh
Sum of electronic and thermal Energies -785.474663 Eh
Sum of electronic and thermal Enthalpies -785.473719 Eh
Sum of electronic and thermal Free Energies -785.526206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3813 0.8029 -1.5781 1.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8928 -66.6884 -79.2470 -0.9683 -0.4358 0.7623

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