GENERAL INFO

Title: 000165598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -913.032729526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6016 -1.9828 4.0503 4.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9985 -71.8991 -74.4314 -1.9594 -4.0903 -4.5555

JOB |

Energies

Energy Value Units
SCF Done: -913.032739123 Eh
Zero-point correction 0.168885 Eh
Thermal correction to Energy 0.182294 Eh
Thermal correction to Enthalpy 0.183238 Eh
Thermal correction to Gibbs Free Energy 0.126432 Eh
Sum of electronic and zero-point Energies -912.863854 Eh
Sum of electronic and thermal Energies -912.850446 Eh
Sum of electronic and thermal Enthalpies -912.849501 Eh
Sum of electronic and thermal Free Energies -912.906307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3967 1.2242 -3.9575 4.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5520 -71.7440 -75.6241 -3.5785 7.0376 -3.0312

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