GENERAL INFO

Title: 000098028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 O 7 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: -1692.12746011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2203 -0.6911 -6.4187 9.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5917 -166.5992 -173.9828 -16.6787 -31.0436 -3.7566

JOB |

Energies

Energy Value Units
SCF Done: -1692.12736461 Eh
Zero-point correction 0.354773 Eh
Thermal correction to Energy 0.381390 Eh
Thermal correction to Enthalpy 0.382334 Eh
Thermal correction to Gibbs Free Energy 0.293428 Eh
Sum of electronic and zero-point Energies -1691.772592 Eh
Sum of electronic and thermal Energies -1691.745975 Eh
Sum of electronic and thermal Enthalpies -1691.745031 Eh
Sum of electronic and thermal Free Energies -1691.833936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8864 2.7700 -6.2226 9.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0518 -166.6540 -169.0415 -23.8101 24.6508 2.8519

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