GENERAL INFO

Title: 000275054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192205
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10OS
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: -745.488346035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0936 -0.0002 0.5638 2.1681

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6450 -54.6304 -62.6137 -0.0029 -6.4438 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -745.488298927 Eh
Zero-point correction 0.156120 Eh
Thermal correction to Energy 0.164109 Eh
Thermal correction to Enthalpy 0.165053 Eh
Thermal correction to Gibbs Free Energy 0.123034 Eh
Sum of electronic and zero-point Energies -745.332178 Eh
Sum of electronic and thermal Energies -745.324190 Eh
Sum of electronic and thermal Enthalpies -745.323246 Eh
Sum of electronic and thermal Free Energies -745.365265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9713 0.0000 0.9024 2.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2378 -54.6312 -60.6299 -0.0001 4.3128 0.0000

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