GENERAL INFO

Title: 000143482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 O 1 S 1
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: -745.484534518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5713 2.8168 -0.3103 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6261 -71.9942 -61.5272 1.3000 1.3897 -0.2557

JOB |

Energies

Energy Value Units
SCF Done: -745.484525330 Eh
Zero-point correction 0.152083 Eh
Thermal correction to Energy 0.162078 Eh
Thermal correction to Enthalpy 0.163023 Eh
Thermal correction to Gibbs Free Energy 0.116446 Eh
Sum of electronic and zero-point Energies -745.332443 Eh
Sum of electronic and thermal Energies -745.322447 Eh
Sum of electronic and thermal Enthalpies -745.321503 Eh
Sum of electronic and thermal Free Energies -745.368079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6773 -2.7460 0.3820 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7412 -73.0992 -61.5051 -2.5089 -1.3732 0.0755

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