GENERAL INFO

Title: 000255073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NS
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: -688.763953346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7659 1.8864 0.0729 2.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2826 -63.7776 -56.2078 -2.8765 -1.2038 -1.6937

JOB |

Energies

Energy Value Units
SCF Done: -688.763909681 Eh
Zero-point correction 0.184339 Eh
Thermal correction to Energy 0.193459 Eh
Thermal correction to Enthalpy 0.194403 Eh
Thermal correction to Gibbs Free Energy 0.150457 Eh
Sum of electronic and zero-point Energies -688.579570 Eh
Sum of electronic and thermal Energies -688.570451 Eh
Sum of electronic and thermal Enthalpies -688.569507 Eh
Sum of electronic and thermal Free Energies -688.613452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6766 1.9215 0.0451 2.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6671 -62.8573 -56.1320 -3.4056 -1.2579 -1.4284

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