GENERAL INFO

Title: 000272450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N3O9S
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: -1972.42922987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4575 -4.4190 -0.5127 6.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5226 -182.4162 -215.0903 -42.8399 -16.2879 8.4974

JOB |

Energies

Energy Value Units
SCF Done: -1972.42919732 Eh
Zero-point correction 0.366030 Eh
Thermal correction to Energy 0.396475 Eh
Thermal correction to Enthalpy 0.397419 Eh
Thermal correction to Gibbs Free Energy 0.300650 Eh
Sum of electronic and zero-point Energies -1972.063167 Eh
Sum of electronic and thermal Energies -1972.032723 Eh
Sum of electronic and thermal Enthalpies -1972.031779 Eh
Sum of electronic and thermal Free Energies -1972.128547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3446 4.5132 0.6514 6.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5145 -183.5239 -215.1279 -47.3485 10.7379 -6.7330

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