GENERAL INFO

Title: 000016032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 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: -689.927970592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6001 -0.4138 -0.4724 1.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3269 -58.5547 -59.6068 -1.8041 -5.9968 0.9095

JOB |

Energies

Energy Value Units
SCF Done: -689.927972909 Eh
Zero-point correction 0.200596 Eh
Thermal correction to Energy 0.212086 Eh
Thermal correction to Enthalpy 0.213030 Eh
Thermal correction to Gibbs Free Energy 0.162538 Eh
Sum of electronic and zero-point Energies -689.727377 Eh
Sum of electronic and thermal Energies -689.715887 Eh
Sum of electronic and thermal Enthalpies -689.714943 Eh
Sum of electronic and thermal Free Energies -689.765435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5968 -0.4130 0.4845 1.7190

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0155 -58.6893 -59.4719 1.5549 -5.7654 -0.8884

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