GENERAL INFO

Title: 000181774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105949
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1014.49535094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3111 2.5406 -2.4928 3.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4917 -95.3032 -96.8894 4.3875 4.3295 4.7188

JOB |

Energies

Energy Value Units
SCF Done: -1014.49531973 Eh
Zero-point correction 0.252339 Eh
Thermal correction to Energy 0.267764 Eh
Thermal correction to Enthalpy 0.268708 Eh
Thermal correction to Gibbs Free Energy 0.207020 Eh
Sum of electronic and zero-point Energies -1014.242981 Eh
Sum of electronic and thermal Energies -1014.227556 Eh
Sum of electronic and thermal Enthalpies -1014.226611 Eh
Sum of electronic and thermal Free Energies -1014.288300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2929 2.7535 2.2585 3.5732

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9177 -95.0081 -97.3970 -4.8845 3.7657 -4.3010

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