GENERAL INFO

Title: 000004607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 3 O 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1671.63908228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8928 3.4238 -1.0781 8.6707

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4939 -196.7023 -193.6142 18.1886 0.3568 7.9359

JOB |

Energies

Energy Value Units
SCF Done: -1671.63912805 Eh
Zero-point correction 0.340295 Eh
Thermal correction to Energy 0.366582 Eh
Thermal correction to Enthalpy 0.367526 Eh
Thermal correction to Gibbs Free Energy 0.282622 Eh
Sum of electronic and zero-point Energies -1671.298833 Eh
Sum of electronic and thermal Energies -1671.272546 Eh
Sum of electronic and thermal Enthalpies -1671.271602 Eh
Sum of electronic and thermal Free Energies -1671.356506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1112 -4.1970 1.2104 8.3456

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7193 -198.3432 -192.5956 -17.7293 -0.3803 8.3871

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