GENERAL INFO

Title: 000103307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 6 S 2
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: -2066.44053544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0604 -8.6686 2.5663 9.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4283 -194.6285 -182.3975 17.9351 -19.4408 3.6947

JOB |

Energies

Energy Value Units
SCF Done: -2066.44058079 Eh
Zero-point correction 0.296025 Eh
Thermal correction to Energy 0.322658 Eh
Thermal correction to Enthalpy 0.323602 Eh
Thermal correction to Gibbs Free Energy 0.239793 Eh
Sum of electronic and zero-point Energies -2066.144556 Eh
Sum of electronic and thermal Energies -2066.117923 Eh
Sum of electronic and thermal Enthalpies -2066.116979 Eh
Sum of electronic and thermal Free Energies -2066.200788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8582 9.0410 0.8840 9.2722

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7647 -194.6640 -179.9736 18.6455 18.4847 -1.2901

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