GENERAL INFO

Title: 000087147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1 O 3 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: -915.219261480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6745 1.1952 -0.8153 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1323 -81.7177 -75.3594 -7.2493 -6.0916 2.3246

JOB |

Energies

Energy Value Units
SCF Done: -915.219232861 Eh
Zero-point correction 0.212067 Eh
Thermal correction to Energy 0.227664 Eh
Thermal correction to Enthalpy 0.228608 Eh
Thermal correction to Gibbs Free Energy 0.165503 Eh
Sum of electronic and zero-point Energies -915.007166 Eh
Sum of electronic and thermal Energies -914.991569 Eh
Sum of electronic and thermal Enthalpies -914.990625 Eh
Sum of electronic and thermal Free Energies -915.053730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7004 0.2912 -1.3287 4.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5248 -75.3651 -82.4364 -8.4802 -5.5489 0.3051

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