GENERAL INFO

Title: 000074963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -938.195595500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6977 -4.7940 -1.9232 5.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0668 -92.4578 -80.2773 9.3199 6.1265 -4.2936

JOB |

Energies

Energy Value Units
SCF Done: -938.195528605 Eh
Zero-point correction 0.236754 Eh
Thermal correction to Energy 0.252010 Eh
Thermal correction to Enthalpy 0.252954 Eh
Thermal correction to Gibbs Free Energy 0.193538 Eh
Sum of electronic and zero-point Energies -937.958774 Eh
Sum of electronic and thermal Energies -937.943519 Eh
Sum of electronic and thermal Enthalpies -937.942575 Eh
Sum of electronic and thermal Free Energies -938.001991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2612 4.4893 1.7799 5.8272

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7304 -89.2885 -79.5289 -7.3283 -5.0124 -2.7716

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