GENERAL INFO

Title: 000252314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14S
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: -786.896611217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5831 -0.8196 -1.4977 2.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8397 -70.9994 -77.0705 -3.6965 -5.0860 -2.6450

JOB |

Energies

Energy Value Units
SCF Done: -786.896586628 Eh
Zero-point correction 0.209500 Eh
Thermal correction to Energy 0.222030 Eh
Thermal correction to Enthalpy 0.222974 Eh
Thermal correction to Gibbs Free Energy 0.169113 Eh
Sum of electronic and zero-point Energies -786.687087 Eh
Sum of electronic and thermal Energies -786.674557 Eh
Sum of electronic and thermal Enthalpies -786.673613 Eh
Sum of electronic and thermal Free Energies -786.727473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6086 -1.0033 1.3516 2.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1139 -71.9093 -75.9396 4.2069 -4.1669 3.2643

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