GENERAL INFO

Title: 000122882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -687.534726780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2510 0.5351 -0.0015 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5782 -58.5946 -56.7941 -4.3195 0.0321 0.0169

JOB |

Energies

Energy Value Units
SCF Done: -687.534723176 Eh
Zero-point correction 0.157729 Eh
Thermal correction to Energy 0.168313 Eh
Thermal correction to Enthalpy 0.169257 Eh
Thermal correction to Gibbs Free Energy 0.120138 Eh
Sum of electronic and zero-point Energies -687.376994 Eh
Sum of electronic and thermal Energies -687.366410 Eh
Sum of electronic and thermal Enthalpies -687.365466 Eh
Sum of electronic and thermal Free Energies -687.414585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2181 -0.7948 0.0015 5.2783

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6784 -59.2724 -56.7938 -5.9153 -0.0017 0.0013

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