GENERAL INFO

Title: 000143485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77905
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: -745.486893821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3780 2.0032 0.0000 3.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3104 -68.0696 -61.4296 7.2681 -0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -745.486882603 Eh
Zero-point correction 0.151307 Eh
Thermal correction to Energy 0.161463 Eh
Thermal correction to Enthalpy 0.162407 Eh
Thermal correction to Gibbs Free Energy 0.116216 Eh
Sum of electronic and zero-point Energies -745.335576 Eh
Sum of electronic and thermal Energies -745.325419 Eh
Sum of electronic and thermal Enthalpies -745.324475 Eh
Sum of electronic and thermal Free Energies -745.370667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4723 -1.8856 0.0000 3.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3224 -68.1230 -61.4297 -8.5241 0.0012 -0.0001

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