GENERAL INFO

Title: 000268650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12S
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: -899.889034899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8193 1.1262 -0.1241 2.1433

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2797 -84.1901 -95.0064 -0.3226 1.0204 0.2273

JOB |

Energies

Energy Value Units
SCF Done: -899.889041554 Eh
Zero-point correction 0.209687 Eh
Thermal correction to Energy 0.220852 Eh
Thermal correction to Enthalpy 0.221796 Eh
Thermal correction to Gibbs Free Energy 0.172212 Eh
Sum of electronic and zero-point Energies -899.679354 Eh
Sum of electronic and thermal Energies -899.668190 Eh
Sum of electronic and thermal Enthalpies -899.667246 Eh
Sum of electronic and thermal Free Energies -899.716830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7363 1.2491 -0.1338 2.1431

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1751 -83.7168 -95.0275 -1.1724 0.8154 -0.0359

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