GENERAL INFO

Title: 000149809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1712.22108065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8107 -10.1619 -5.0663 11.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2393 -165.5202 -179.9212 -38.6898 -14.8565 -0.9744

JOB |

Energies

Energy Value Units
SCF Done: -1712.22100626 Eh
Zero-point correction 0.386557 Eh
Thermal correction to Energy 0.414806 Eh
Thermal correction to Enthalpy 0.415750 Eh
Thermal correction to Gibbs Free Energy 0.324173 Eh
Sum of electronic and zero-point Energies -1711.834449 Eh
Sum of electronic and thermal Energies -1711.806200 Eh
Sum of electronic and thermal Enthalpies -1711.805256 Eh
Sum of electronic and thermal Free Energies -1711.896833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0438 10.0462 -3.2370 11.6980

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.2460 -152.9954 -180.4276 -18.9716 9.8277 4.3018

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