GENERAL INFO

Title: 000284449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12S
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: -747.652270177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0305 0.9312 -0.4442 1.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0659 -60.6606 -71.7614 3.3763 -1.7065 -1.2369

JOB |

Energies

Energy Value Units
SCF Done: -747.652270633 Eh
Zero-point correction 0.178723 Eh
Thermal correction to Energy 0.190190 Eh
Thermal correction to Enthalpy 0.191134 Eh
Thermal correction to Gibbs Free Energy 0.140631 Eh
Sum of electronic and zero-point Energies -747.473548 Eh
Sum of electronic and thermal Energies -747.462081 Eh
Sum of electronic and thermal Enthalpies -747.461137 Eh
Sum of electronic and thermal Free Energies -747.511640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0277 0.9269 0.4598 1.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4071 -60.5183 -71.9205 -3.0651 -1.3697 0.9604

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