GENERAL INFO

Title: 000061983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44611
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: -789.243599444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8732 -1.4631 -1.2440 2.1096

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3172 -77.3808 -77.9937 4.9292 1.5509 -4.9935

JOB |

Energies

Energy Value Units
SCF Done: -789.243640107 Eh
Zero-point correction 0.249071 Eh
Thermal correction to Energy 0.264194 Eh
Thermal correction to Enthalpy 0.265138 Eh
Thermal correction to Gibbs Free Energy 0.203983 Eh
Sum of electronic and zero-point Energies -788.994570 Eh
Sum of electronic and thermal Energies -788.979446 Eh
Sum of electronic and thermal Enthalpies -788.978502 Eh
Sum of electronic and thermal Free Energies -789.039657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1781 -1.4147 -1.0289 2.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4822 -76.0821 -76.8327 4.7317 1.4822 -4.1802

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