GENERAL INFO

Title: 000093657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2 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: -858.675870212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7021 0.6386 -0.0085 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8015 -75.1262 -72.5435 -0.9666 1.5286 -1.4486

JOB |

Energies

Energy Value Units
SCF Done: -858.675861691 Eh
Zero-point correction 0.162087 Eh
Thermal correction to Energy 0.173717 Eh
Thermal correction to Enthalpy 0.174661 Eh
Thermal correction to Gibbs Free Energy 0.121650 Eh
Sum of electronic and zero-point Energies -858.513775 Eh
Sum of electronic and thermal Energies -858.502145 Eh
Sum of electronic and thermal Enthalpies -858.501201 Eh
Sum of electronic and thermal Free Energies -858.554212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6459 -0.7722 0.0040 1.8181

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8281 -75.1326 -72.5025 2.2405 -1.0023 -1.3542

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