GENERAL INFO

Title: 000106111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 7 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: -2141.57241142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6652 0.8948 -2.7780 8.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5539 -194.6539 -192.0487 0.0080 1.6974 3.2197

JOB |

Energies

Energy Value Units
SCF Done: -2141.57243851 Eh
Zero-point correction 0.300137 Eh
Thermal correction to Energy 0.329288 Eh
Thermal correction to Enthalpy 0.330232 Eh
Thermal correction to Gibbs Free Energy 0.238126 Eh
Sum of electronic and zero-point Energies -2141.272302 Eh
Sum of electronic and thermal Energies -2141.243150 Eh
Sum of electronic and thermal Enthalpies -2141.242206 Eh
Sum of electronic and thermal Free Energies -2141.334313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8428 -0.0207 2.4014 8.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5636 -193.4376 -191.9929 10.9049 5.9655 -2.4121

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