GENERAL INFO

Title: 000111102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88653
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: -768.431089147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7475 -0.5279 -0.8096 1.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5078 -72.2744 -72.8246 1.5292 5.7101 0.2546

JOB |

Energies

Energy Value Units
SCF Done: -768.431085024 Eh
Zero-point correction 0.255478 Eh
Thermal correction to Energy 0.269762 Eh
Thermal correction to Enthalpy 0.270706 Eh
Thermal correction to Gibbs Free Energy 0.214551 Eh
Sum of electronic and zero-point Energies -768.175607 Eh
Sum of electronic and thermal Energies -768.161323 Eh
Sum of electronic and thermal Enthalpies -768.160379 Eh
Sum of electronic and thermal Free Energies -768.216534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7277 -0.3667 0.9318 1.9969

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6141 -71.8790 -73.7011 -1.2615 5.3570 -0.7779

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