GENERAL INFO

Title: 000206595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11NS
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: -687.559752014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7274 0.0482 0.5230 1.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6897 -61.4895 -57.2812 -0.4082 0.5799 -0.5127

JOB |

Energies

Energy Value Units
SCF Done: -687.559766990 Eh
Zero-point correction 0.160606 Eh
Thermal correction to Energy 0.169546 Eh
Thermal correction to Enthalpy 0.170491 Eh
Thermal correction to Gibbs Free Energy 0.125932 Eh
Sum of electronic and zero-point Energies -687.399161 Eh
Sum of electronic and thermal Energies -687.390221 Eh
Sum of electronic and thermal Enthalpies -687.389276 Eh
Sum of electronic and thermal Free Energies -687.433835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7182 -0.1157 0.5425 1.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6954 -61.5892 -57.2172 -0.4077 -0.7373 0.3312

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