GENERAL INFO

Title: 000209863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122664
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: -768.438125467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3341 -0.0434 0.9831 1.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8165 -70.6217 -72.5276 5.3213 3.1189 0.3881

JOB |

Energies

Energy Value Units
SCF Done: -768.438124530 Eh
Zero-point correction 0.256239 Eh
Thermal correction to Energy 0.270559 Eh
Thermal correction to Enthalpy 0.271503 Eh
Thermal correction to Gibbs Free Energy 0.213453 Eh
Sum of electronic and zero-point Energies -768.181886 Eh
Sum of electronic and thermal Energies -768.167566 Eh
Sum of electronic and thermal Enthalpies -768.166622 Eh
Sum of electronic and thermal Free Energies -768.224672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3747 -0.0422 -0.9242 1.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0599 -71.4133 -72.2481 -5.9723 -2.4125 0.4058

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