GENERAL INFO

Title: 000241004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148216
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: -687.565797003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2067 -0.0002 0.1294 1.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6464 -60.9375 -57.0156 -4.1537 -0.1227 1.0718

JOB |

Energies

Energy Value Units
SCF Done: -687.565772676 Eh
Zero-point correction 0.158221 Eh
Thermal correction to Energy 0.166814 Eh
Thermal correction to Enthalpy 0.167758 Eh
Thermal correction to Gibbs Free Energy 0.125561 Eh
Sum of electronic and zero-point Energies -687.407552 Eh
Sum of electronic and thermal Energies -687.398959 Eh
Sum of electronic and thermal Enthalpies -687.398014 Eh
Sum of electronic and thermal Free Energies -687.440211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2114 -0.0691 0.0013 1.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2635 -61.5151 -56.8740 3.9213 -0.0021 0.0012

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