GENERAL INFO

Title: 000285632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O4S
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: -1352.55965684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7293 -6.2742 1.1216 8.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0919 -157.9511 -140.1614 -4.4100 -8.5553 9.6999

JOB |

Energies

Energy Value Units
SCF Done: -1352.55963195 Eh
Zero-point correction 0.324315 Eh
Thermal correction to Energy 0.345951 Eh
Thermal correction to Enthalpy 0.346896 Eh
Thermal correction to Gibbs Free Energy 0.270655 Eh
Sum of electronic and zero-point Energies -1352.235317 Eh
Sum of electronic and thermal Energies -1352.213681 Eh
Sum of electronic and thermal Enthalpies -1352.212736 Eh
Sum of electronic and thermal Free Energies -1352.288977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7284 6.0658 -1.9585 8.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5734 -143.4267 -142.0838 11.8574 4.9226 7.8909

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