GENERAL INFO

Title: 000178634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 1 O 2 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: -917.491662398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8115 0.1938 -2.0761 3.5003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0748 -88.3410 -85.3307 -8.9142 4.0444 3.0583

JOB |

Energies

Energy Value Units
SCF Done: -917.491718586 Eh
Zero-point correction 0.242847 Eh
Thermal correction to Energy 0.259237 Eh
Thermal correction to Enthalpy 0.260181 Eh
Thermal correction to Gibbs Free Energy 0.197214 Eh
Sum of electronic and zero-point Energies -917.248871 Eh
Sum of electronic and thermal Energies -917.232482 Eh
Sum of electronic and thermal Enthalpies -917.231537 Eh
Sum of electronic and thermal Free Energies -917.294505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1604 0.7126 1.3246 3.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5373 -84.6418 -82.0202 8.8802 -5.8990 1.2100

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