GENERAL INFO

Title: 000190893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 7 O 4 S 1
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: -1815.78665760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2249 2.0840 3.5367 7.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3223 -183.0284 -184.1460 -2.0829 9.2585 -10.6544

JOB |

Energies

Energy Value Units
SCF Done: -1815.78657386 Eh
Zero-point correction 0.373985 Eh
Thermal correction to Energy 0.402547 Eh
Thermal correction to Enthalpy 0.403491 Eh
Thermal correction to Gibbs Free Energy 0.307841 Eh
Sum of electronic and zero-point Energies -1815.412589 Eh
Sum of electronic and thermal Energies -1815.384027 Eh
Sum of electronic and thermal Enthalpies -1815.383083 Eh
Sum of electronic and thermal Free Energies -1815.478732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3561 -0.9629 3.7782 7.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.9141 -177.4207 -190.4485 -3.9425 -9.3119 8.7820

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