GENERAL INFO

Title: 000255075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NS
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: -805.327132728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0819 0.6721 -1.1894 1.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1827 -75.7998 -79.2102 0.6536 0.8536 3.7553

JOB |

Energies

Energy Value Units
SCF Done: -805.327082967 Eh
Zero-point correction 0.248664 Eh
Thermal correction to Energy 0.259422 Eh
Thermal correction to Enthalpy 0.260366 Eh
Thermal correction to Gibbs Free Energy 0.213202 Eh
Sum of electronic and zero-point Energies -805.078419 Eh
Sum of electronic and thermal Energies -805.067661 Eh
Sum of electronic and thermal Enthalpies -805.066717 Eh
Sum of electronic and thermal Free Energies -805.113881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0635 -1.2475 0.5899 1.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2532 -80.2227 -74.5542 0.1714 -1.1016 2.8139

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