GENERAL INFO

Title: 000180598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 4 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: -1329.26892420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1107 -1.3121 1.6318 6.4595

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0336 -126.4623 -134.4751 24.6906 -12.6487 -6.9695

JOB |

Energies

Energy Value Units
SCF Done: -1329.26888919 Eh
Zero-point correction 0.287550 Eh
Thermal correction to Energy 0.307696 Eh
Thermal correction to Enthalpy 0.308640 Eh
Thermal correction to Gibbs Free Energy 0.236463 Eh
Sum of electronic and zero-point Energies -1328.981339 Eh
Sum of electronic and thermal Energies -1328.961193 Eh
Sum of electronic and thermal Enthalpies -1328.960249 Eh
Sum of electronic and thermal Free Energies -1329.032426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9629 -1.8826 1.6181 6.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8830 -138.3800 -123.5947 -7.7577 25.5471 -2.7886

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