GENERAL INFO

Title: 000102782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81777
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: -706.210338265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2515 -0.2822 -0.2417 1.3055

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8837 -54.1677 -54.5358 3.3945 -1.4889 -0.6203

JOB |

Energies

Energy Value Units
SCF Done: -706.210324587 Eh
Zero-point correction 0.124457 Eh
Thermal correction to Energy 0.132795 Eh
Thermal correction to Enthalpy 0.133739 Eh
Thermal correction to Gibbs Free Energy 0.090864 Eh
Sum of electronic and zero-point Energies -706.085867 Eh
Sum of electronic and thermal Energies -706.077529 Eh
Sum of electronic and thermal Enthalpies -706.076585 Eh
Sum of electronic and thermal Free Energies -706.119461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2628 0.0316 -0.3303 1.3057

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7568 -52.9472 -54.9616 3.6818 0.6386 0.0134

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