GENERAL INFO

Title: 000255127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12OS
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: -822.784497646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7297 -1.9436 0.0094 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2714 -75.1455 -75.2026 1.8440 -0.0071 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -822.784492048 Eh
Zero-point correction 0.184980 Eh
Thermal correction to Energy 0.197236 Eh
Thermal correction to Enthalpy 0.198180 Eh
Thermal correction to Gibbs Free Energy 0.145343 Eh
Sum of electronic and zero-point Energies -822.599512 Eh
Sum of electronic and thermal Energies -822.587256 Eh
Sum of electronic and thermal Enthalpies -822.586312 Eh
Sum of electronic and thermal Free Energies -822.639149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7674 -1.9095 0.0006 2.6019

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2571 -75.7111 -75.2026 -2.3226 -0.0003 0.0018

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