GENERAL INFO

Title: 000014997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -837.890882101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4926 -1.0131 2.5718 3.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7564 -68.1828 -72.0708 8.8287 -11.2375 3.1564

JOB |

Energies

Energy Value Units
SCF Done: -837.890854819 Eh
Zero-point correction 0.166395 Eh
Thermal correction to Energy 0.179181 Eh
Thermal correction to Enthalpy 0.180125 Eh
Thermal correction to Gibbs Free Energy 0.124585 Eh
Sum of electronic and zero-point Energies -837.724459 Eh
Sum of electronic and thermal Energies -837.711674 Eh
Sum of electronic and thermal Enthalpies -837.710730 Eh
Sum of electronic and thermal Free Energies -837.766270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3377 2.8382 -0.1512 3.1413

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5651 -74.3968 -66.8006 12.8427 -4.3988 1.5709

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