GENERAL INFO

Title: 000105810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 O 12 S 4
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: -3391.41796139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8899 11.4033 13.3390 17.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.6627 -246.7383 -271.2197 3.3558 -13.5933 17.5192

JOB |

Energies

Energy Value Units
SCF Done: -3391.41788080 Eh
Zero-point correction 0.371927 Eh
Thermal correction to Energy 0.412317 Eh
Thermal correction to Enthalpy 0.413261 Eh
Thermal correction to Gibbs Free Energy 0.292000 Eh
Sum of electronic and zero-point Energies -3391.045954 Eh
Sum of electronic and thermal Energies -3391.005564 Eh
Sum of electronic and thermal Enthalpies -3391.004620 Eh
Sum of electronic and thermal Free Energies -3391.125881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9189 17.5396 0.3600 17.9756

Quadrupole moment

XX YY ZZ XY XZ YZ
-305.0479 -232.2547 -272.9915 -17.5549 -8.8593 -14.5238

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