GENERAL INFO

Title: 000201386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -768.440206073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0832 -0.3947 -0.0444 2.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1624 -72.7680 -70.2821 1.0515 -3.4313 -3.4954

JOB |

Energies

Energy Value Units
SCF Done: -768.440173586 Eh
Zero-point correction 0.257071 Eh
Thermal correction to Energy 0.271452 Eh
Thermal correction to Enthalpy 0.272396 Eh
Thermal correction to Gibbs Free Energy 0.213662 Eh
Sum of electronic and zero-point Energies -768.183103 Eh
Sum of electronic and thermal Energies -768.168722 Eh
Sum of electronic and thermal Enthalpies -768.167778 Eh
Sum of electronic and thermal Free Energies -768.226511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0810 -0.4036 -0.0618 2.1207

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8786 -72.2452 -70.8772 1.2743 -3.5264 -3.6144

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