GENERAL INFO

Title: 000061657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -706.208740104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1406 0.5443 1.7864 2.1882

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7147 -52.3568 -58.1465 1.4736 2.7540 -0.4142

JOB |

Energies

Energy Value Units
SCF Done: -706.208743496 Eh
Zero-point correction 0.123617 Eh
Thermal correction to Energy 0.132653 Eh
Thermal correction to Enthalpy 0.133597 Eh
Thermal correction to Gibbs Free Energy 0.088748 Eh
Sum of electronic and zero-point Energies -706.085127 Eh
Sum of electronic and thermal Energies -706.076090 Eh
Sum of electronic and thermal Enthalpies -706.075146 Eh
Sum of electronic and thermal Free Energies -706.119996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2411 -0.3780 1.7620 2.1881

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3792 -52.3336 -57.3351 1.5626 -2.6558 0.0443

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