GENERAL INFO

Title: 000227049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143515
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: -747.870671086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4099 -1.8866 0.7266 2.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3149 -65.8054 -64.1466 4.7618 4.5906 -1.6833

JOB |

Energies

Energy Value Units
SCF Done: -747.870687938 Eh
Zero-point correction 0.198552 Eh
Thermal correction to Energy 0.209648 Eh
Thermal correction to Enthalpy 0.210592 Eh
Thermal correction to Gibbs Free Energy 0.159590 Eh
Sum of electronic and zero-point Energies -747.672136 Eh
Sum of electronic and thermal Energies -747.661040 Eh
Sum of electronic and thermal Enthalpies -747.660096 Eh
Sum of electronic and thermal Free Energies -747.711098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1710 -2.0210 0.7859 2.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7954 -67.2307 -63.8291 4.6162 4.2055 -2.3238

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