GENERAL INFO

Title: 000125605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -854.908785561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2508 2.8150 -2.8568 4.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1147 -71.3895 -74.8323 6.0372 -0.5134 -1.2719

JOB |

Energies

Energy Value Units
SCF Done: -854.908786169 Eh
Zero-point correction 0.177118 Eh
Thermal correction to Energy 0.188413 Eh
Thermal correction to Enthalpy 0.189357 Eh
Thermal correction to Gibbs Free Energy 0.139216 Eh
Sum of electronic and zero-point Energies -854.731668 Eh
Sum of electronic and thermal Energies -854.720374 Eh
Sum of electronic and thermal Enthalpies -854.719429 Eh
Sum of electronic and thermal Free Energies -854.769570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0674 -2.8995 -2.8467 4.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3047 -71.8214 -75.3666 5.0629 -0.8045 0.6585

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