GENERAL INFO

Title: 000287573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10OS
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: -707.382355205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6418 1.0574 -0.2992 1.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8773 -58.7915 -55.8176 11.0624 -3.5699 2.7809

JOB |

Energies

Energy Value Units
SCF Done: -707.382359213 Eh
Zero-point correction 0.144110 Eh
Thermal correction to Energy 0.154540 Eh
Thermal correction to Enthalpy 0.155484 Eh
Thermal correction to Gibbs Free Energy 0.105733 Eh
Sum of electronic and zero-point Energies -707.238250 Eh
Sum of electronic and thermal Energies -707.227819 Eh
Sum of electronic and thermal Enthalpies -707.226875 Eh
Sum of electronic and thermal Free Energies -707.276626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6399 -1.0982 0.0633 1.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9524 -60.3257 -54.4802 11.7924 -0.0717 -0.9286

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