GENERAL INFO

Title: 000199406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118845
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: -687.568895264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8338 0.0934 -0.0489 0.8404

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8526 -60.3178 -57.4782 -4.1431 -0.5479 -1.2023

JOB |

Energies

Energy Value Units
SCF Done: -687.568881474 Eh
Zero-point correction 0.158450 Eh
Thermal correction to Energy 0.166973 Eh
Thermal correction to Enthalpy 0.167917 Eh
Thermal correction to Gibbs Free Energy 0.125703 Eh
Sum of electronic and zero-point Energies -687.410431 Eh
Sum of electronic and thermal Energies -687.401909 Eh
Sum of electronic and thermal Enthalpies -687.400965 Eh
Sum of electronic and thermal Free Energies -687.443178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8209 0.1780 0.0005 0.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7244 -59.6511 -57.1141 -5.0997 0.0053 -0.0039

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