GENERAL INFO

Title: 000059807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 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: -932.415467369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 -2.2616 -1.6661 3.0376

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4291 -81.4908 -83.7344 -13.3591 -2.4460 -3.5905

JOB |

Energies

Energy Value Units
SCF Done: -932.415478491 Eh
Zero-point correction 0.211506 Eh
Thermal correction to Energy 0.226942 Eh
Thermal correction to Enthalpy 0.227886 Eh
Thermal correction to Gibbs Free Energy 0.165541 Eh
Sum of electronic and zero-point Energies -932.203973 Eh
Sum of electronic and thermal Energies -932.188536 Eh
Sum of electronic and thermal Enthalpies -932.187592 Eh
Sum of electronic and thermal Free Energies -932.249938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0276 2.5718 -1.2469 3.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9545 -86.4451 -79.0922 7.5935 -10.8045 1.5416

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