GENERAL INFO

Title: 000094901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -766.036611192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3392 -0.6801 -0.0474 5.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6556 -72.0780 -69.5688 5.4879 0.3827 -0.0903

JOB |

Energies

Energy Value Units
SCF Done: -766.036609373 Eh
Zero-point correction 0.213589 Eh
Thermal correction to Energy 0.226933 Eh
Thermal correction to Enthalpy 0.227877 Eh
Thermal correction to Gibbs Free Energy 0.171609 Eh
Sum of electronic and zero-point Energies -765.823020 Eh
Sum of electronic and thermal Energies -765.809677 Eh
Sum of electronic and thermal Enthalpies -765.808733 Eh
Sum of electronic and thermal Free Energies -765.865001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3107 -0.8770 0.0036 5.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1809 -72.7113 -69.5641 -7.1455 0.0206 0.0006

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