GENERAL INFO

Title: 000083768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 1 O 1 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: -762.724745064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4978 -4.7018 1.6535 5.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6860 -70.0037 -60.7296 2.5406 7.4332 -0.8374

JOB |

Energies

Energy Value Units
SCF Done: -762.724729153 Eh
Zero-point correction 0.163332 Eh
Thermal correction to Energy 0.173140 Eh
Thermal correction to Enthalpy 0.174084 Eh
Thermal correction to Gibbs Free Energy 0.127133 Eh
Sum of electronic and zero-point Energies -762.561397 Eh
Sum of electronic and thermal Energies -762.551590 Eh
Sum of electronic and thermal Enthalpies -762.550645 Eh
Sum of electronic and thermal Free Energies -762.597596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8369 -4.5934 1.6166 5.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0339 -70.7962 -58.4832 4.2268 6.0435 -0.7666

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