GENERAL INFO

Title: 000283797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14OS
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: -709.807540844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2490 0.1184 -0.0008 0.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4739 -60.3201 -59.1997 -12.9570 0.0854 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -709.807543758 Eh
Zero-point correction 0.191154 Eh
Thermal correction to Energy 0.202776 Eh
Thermal correction to Enthalpy 0.203720 Eh
Thermal correction to Gibbs Free Energy 0.151952 Eh
Sum of electronic and zero-point Energies -709.616390 Eh
Sum of electronic and thermal Energies -709.604768 Eh
Sum of electronic and thermal Enthalpies -709.603824 Eh
Sum of electronic and thermal Free Energies -709.655592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2482 -0.1200 -0.0001 0.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5376 -60.1641 -59.1997 -13.0309 -0.0060 0.0034

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