GENERAL INFO

Title: 000118585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 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: -1596.84199748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3120 2.9108 0.6731 18.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6503 -162.5051 -171.4150 4.6464 11.4255 -4.8386

JOB |

Energies

Energy Value Units
SCF Done: -1596.84198013 Eh
Zero-point correction 0.346518 Eh
Thermal correction to Energy 0.373077 Eh
Thermal correction to Enthalpy 0.374021 Eh
Thermal correction to Gibbs Free Energy 0.286106 Eh
Sum of electronic and zero-point Energies -1596.495462 Eh
Sum of electronic and thermal Energies -1596.468903 Eh
Sum of electronic and thermal Enthalpies -1596.467959 Eh
Sum of electronic and thermal Free Energies -1596.555874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.3724 2.1488 1.4366 18.5534

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4553 -160.3189 -173.5216 0.2088 14.0349 -0.9502

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