GENERAL INFO

Title: 000092650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -1015.69427964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 3.8254 -1.7252 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1028 -100.3747 -102.3126 3.4888 0.4714 0.1191

JOB |

Energies

Energy Value Units
SCF Done: -1015.69415969 Eh
Zero-point correction 0.271838 Eh
Thermal correction to Energy 0.288457 Eh
Thermal correction to Enthalpy 0.289401 Eh
Thermal correction to Gibbs Free Energy 0.228071 Eh
Sum of electronic and zero-point Energies -1015.422322 Eh
Sum of electronic and thermal Energies -1015.405703 Eh
Sum of electronic and thermal Enthalpies -1015.404759 Eh
Sum of electronic and thermal Free Energies -1015.466088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4355 -3.7018 2.2285 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4175 -99.6048 -102.7321 -5.7623 1.4537 0.0000

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