GENERAL INFO

Title: 000002616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -2067.98507149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2487 4.3308 0.3581 4.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3925 -190.6790 -177.4861 6.6901 -17.7672 4.0123

JOB |

Energies

Energy Value Units
SCF Done: -2067.98508929 Eh
Zero-point correction 0.324604 Eh
Thermal correction to Energy 0.352258 Eh
Thermal correction to Enthalpy 0.353202 Eh
Thermal correction to Gibbs Free Energy 0.262365 Eh
Sum of electronic and zero-point Energies -2067.660485 Eh
Sum of electronic and thermal Energies -2067.632831 Eh
Sum of electronic and thermal Enthalpies -2067.631887 Eh
Sum of electronic and thermal Free Energies -2067.722724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3069 4.2938 0.5499 4.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3230 -190.2610 -177.2671 7.1788 -17.4057 2.6383

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