GENERAL INFO

Title: 000255076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NS
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: -806.501706949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5929 -1.4139 -1.5687 2.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7027 -79.6589 -75.6903 4.4994 8.7595 -1.1210

JOB |

Energies

Energy Value Units
SCF Done: -806.501634103 Eh
Zero-point correction 0.265731 Eh
Thermal correction to Energy 0.279035 Eh
Thermal correction to Enthalpy 0.279979 Eh
Thermal correction to Gibbs Free Energy 0.224303 Eh
Sum of electronic and zero-point Energies -806.235903 Eh
Sum of electronic and thermal Energies -806.222599 Eh
Sum of electronic and thermal Enthalpies -806.221655 Eh
Sum of electronic and thermal Free Energies -806.277331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5110 2.1595 0.2240 2.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4210 -79.2676 -76.2509 -7.9883 -3.5675 1.6622

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