GENERAL INFO

Title: 000131625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1728.51711190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4653 -5.8892 1.1399 8.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.1293 -147.4238 -177.6321 16.6100 -29.6168 -8.5034

JOB |

Energies

Energy Value Units
SCF Done: -1728.51702933 Eh
Zero-point correction 0.389201 Eh
Thermal correction to Energy 0.418227 Eh
Thermal correction to Enthalpy 0.419171 Eh
Thermal correction to Gibbs Free Energy 0.325205 Eh
Sum of electronic and zero-point Energies -1728.127828 Eh
Sum of electronic and thermal Energies -1728.098802 Eh
Sum of electronic and thermal Enthalpies -1728.097858 Eh
Sum of electronic and thermal Free Energies -1728.191824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0913 7.5023 -0.0962 8.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7740 -162.9575 -181.4515 -28.4216 24.1748 7.0655

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