GENERAL INFO

Title: 000001520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/844
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: -689.936607312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3370 0.9796 -0.5386 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0210 -59.4563 -59.6535 -7.4798 -1.5510 -1.2934

JOB |

Energies

Energy Value Units
SCF Done: -689.936612437 Eh
Zero-point correction 0.201502 Eh
Thermal correction to Energy 0.213067 Eh
Thermal correction to Enthalpy 0.214012 Eh
Thermal correction to Gibbs Free Energy 0.162990 Eh
Sum of electronic and zero-point Energies -689.735110 Eh
Sum of electronic and thermal Energies -689.723545 Eh
Sum of electronic and thermal Enthalpies -689.722601 Eh
Sum of electronic and thermal Free Energies -689.773623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3395 0.9806 -0.5305 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7441 -59.2954 -59.7146 -6.9055 -1.8811 -1.2058

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