GENERAL INFO

Title: 000225967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14OS
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: -747.862160231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2416 1.0204 -0.0093 1.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7449 -66.8275 -63.5977 12.1536 0.3158 -0.2219

JOB |

Energies

Energy Value Units
SCF Done: -747.862172818 Eh
Zero-point correction 0.193987 Eh
Thermal correction to Energy 0.206429 Eh
Thermal correction to Enthalpy 0.207374 Eh
Thermal correction to Gibbs Free Energy 0.153245 Eh
Sum of electronic and zero-point Energies -747.668185 Eh
Sum of electronic and thermal Energies -747.655743 Eh
Sum of electronic and thermal Enthalpies -747.654799 Eh
Sum of electronic and thermal Free Energies -747.708928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2045 -1.0631 0.0520 1.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1201 -67.8900 -63.5884 -12.2320 0.0800 -0.0100

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