GENERAL INFO

Title: 000082629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -821.603393822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3166 0.0041 -0.6961 0.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4107 -66.1981 -80.9296 0.0001 -3.4360 -0.0541

JOB |

Energies

Energy Value Units
SCF Done: -821.603394713 Eh
Zero-point correction 0.162154 Eh
Thermal correction to Energy 0.171608 Eh
Thermal correction to Enthalpy 0.172552 Eh
Thermal correction to Gibbs Free Energy 0.126454 Eh
Sum of electronic and zero-point Energies -821.441241 Eh
Sum of electronic and thermal Energies -821.431787 Eh
Sum of electronic and thermal Enthalpies -821.430843 Eh
Sum of electronic and thermal Free Energies -821.476940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2892 0.0257 -0.7073 0.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0514 -66.2090 -81.2332 0.0749 -2.2084 0.4078

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