GENERAL INFO

Title: 000207280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NS
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: -764.866152952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0249 0.2744 -0.3057 2.0662

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7793 -65.4512 -70.3773 3.0061 -0.1647 -0.9827

JOB |

Energies

Energy Value Units
SCF Done: -764.866115165 Eh
Zero-point correction 0.191527 Eh
Thermal correction to Energy 0.203202 Eh
Thermal correction to Enthalpy 0.204146 Eh
Thermal correction to Gibbs Free Energy 0.152474 Eh
Sum of electronic and zero-point Energies -764.674588 Eh
Sum of electronic and thermal Energies -764.662913 Eh
Sum of electronic and thermal Enthalpies -764.661969 Eh
Sum of electronic and thermal Free Energies -764.713641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0255 0.0566 -0.4049 2.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3798 -66.3330 -70.0073 3.6969 -0.5864 -1.7239

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