GENERAL INFO

Title: 000110698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -789.296590182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0785 2.0746 -0.0020 2.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6762 -79.8669 -76.8774 0.1274 0.0001 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -789.296591907 Eh
Zero-point correction 0.257626 Eh
Thermal correction to Energy 0.269365 Eh
Thermal correction to Enthalpy 0.270309 Eh
Thermal correction to Gibbs Free Energy 0.220630 Eh
Sum of electronic and zero-point Energies -789.038966 Eh
Sum of electronic and thermal Energies -789.027227 Eh
Sum of electronic and thermal Enthalpies -789.026283 Eh
Sum of electronic and thermal Free Energies -789.075962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0642 2.0751 0.0004 2.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6774 -79.2663 -76.8774 -0.1996 0.0001 -0.0005

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