GENERAL INFO

Title: 000030838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -915.575393290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5292 2.3436 0.6236 12.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7234 -71.1892 -72.7663 7.6936 3.6795 -0.3001

JOB |

Energies

Energy Value Units
SCF Done: -915.575416938 Eh
Zero-point correction 0.227224 Eh
Thermal correction to Energy 0.242014 Eh
Thermal correction to Enthalpy 0.242958 Eh
Thermal correction to Gibbs Free Energy 0.184162 Eh
Sum of electronic and zero-point Energies -915.348193 Eh
Sum of electronic and thermal Energies -915.333403 Eh
Sum of electronic and thermal Enthalpies -915.332459 Eh
Sum of electronic and thermal Free Energies -915.391255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4077 2.6018 -0.4646 13.6657

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8017 -71.6563 -72.2454 7.3840 2.7338 0.0886

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