GENERAL INFO

Title: 000126599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 3 O 5 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: -1406.88615274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6648 -3.6188 0.4540 4.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5157 -142.0065 -134.9753 10.3761 5.6687 3.5658

JOB |

Energies

Energy Value Units
SCF Done: -1406.88619891 Eh
Zero-point correction 0.333218 Eh
Thermal correction to Energy 0.357118 Eh
Thermal correction to Enthalpy 0.358062 Eh
Thermal correction to Gibbs Free Energy 0.276162 Eh
Sum of electronic and zero-point Energies -1406.552981 Eh
Sum of electronic and thermal Energies -1406.529081 Eh
Sum of electronic and thermal Enthalpies -1406.528137 Eh
Sum of electronic and thermal Free Energies -1406.610037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7794 -3.4773 0.7666 4.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2083 -140.2765 -136.1679 10.2240 5.1102 3.9990

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