GENERAL INFO

Title: 000160139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 3 O 6 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: -1557.05822036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7831 -2.2352 -0.1893 2.3760

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3059 -152.6692 -151.7221 20.0134 14.8889 8.9298

JOB |

Energies

Energy Value Units
SCF Done: -1557.05822166 Eh
Zero-point correction 0.328630 Eh
Thermal correction to Energy 0.353910 Eh
Thermal correction to Enthalpy 0.354854 Eh
Thermal correction to Gibbs Free Energy 0.271758 Eh
Sum of electronic and zero-point Energies -1556.729591 Eh
Sum of electronic and thermal Energies -1556.704312 Eh
Sum of electronic and thermal Enthalpies -1556.703368 Eh
Sum of electronic and thermal Free Energies -1556.786464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9536 -2.1584 0.2788 2.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0671 -156.9176 -151.2954 -18.6482 16.3892 -7.4668

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