GENERAL INFO

Title: 000010990
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 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: -791.676750942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.5584 0.0004 1.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8588 -82.9809 -80.9835 -0.0022 -0.2209 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -791.676750203 Eh
Zero-point correction 0.298147 Eh
Thermal correction to Energy 0.313953 Eh
Thermal correction to Enthalpy 0.314898 Eh
Thermal correction to Gibbs Free Energy 0.253228 Eh
Sum of electronic and zero-point Energies -791.378603 Eh
Sum of electronic and thermal Energies -791.362797 Eh
Sum of electronic and thermal Enthalpies -791.361853 Eh
Sum of electronic and thermal Free Energies -791.423522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.5584 0.0007 1.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8574 -82.8247 -80.9849 0.0002 0.1889 0.0010

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