GENERAL INFO

Title: 000085055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54501
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: -687.568076529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7734 0.5459 -0.0009 1.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8397 -62.4392 -56.6873 3.8234 0.0000 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -687.568050770 Eh
Zero-point correction 0.157939 Eh
Thermal correction to Energy 0.167454 Eh
Thermal correction to Enthalpy 0.168398 Eh
Thermal correction to Gibbs Free Energy 0.123859 Eh
Sum of electronic and zero-point Energies -687.410111 Eh
Sum of electronic and thermal Energies -687.400597 Eh
Sum of electronic and thermal Enthalpies -687.399653 Eh
Sum of electronic and thermal Free Energies -687.444192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7931 -0.4775 -0.0009 1.8556

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7873 -61.9319 -56.6870 3.9201 -0.0010 -0.0014

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