GENERAL INFO

Title: 000076023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -940.774418325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8972 0.6952 1.0433 3.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9640 -91.7770 -88.6037 -3.1143 -6.2622 2.0553

JOB |

Energies

Energy Value Units
SCF Done: -940.774387893 Eh
Zero-point correction 0.281535 Eh
Thermal correction to Energy 0.298211 Eh
Thermal correction to Enthalpy 0.299155 Eh
Thermal correction to Gibbs Free Energy 0.232846 Eh
Sum of electronic and zero-point Energies -940.492853 Eh
Sum of electronic and thermal Energies -940.476177 Eh
Sum of electronic and thermal Enthalpies -940.475233 Eh
Sum of electronic and thermal Free Energies -940.541542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8993 -0.4564 1.1628 3.1569

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7834 -92.7273 -87.6082 -1.6296 6.2142 -0.7628

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