GENERAL INFO

Title: 000063657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1787.29151468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 0.8235 -6.1051 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0271 -172.9373 -182.5167 20.9942 -4.4951 0.6913

JOB |

Energies

Energy Value Units
SCF Done: -1787.29157891 Eh
Zero-point correction 0.379546 Eh
Thermal correction to Energy 0.407307 Eh
Thermal correction to Enthalpy 0.408251 Eh
Thermal correction to Gibbs Free Energy 0.318355 Eh
Sum of electronic and zero-point Energies -1786.912032 Eh
Sum of electronic and thermal Energies -1786.884272 Eh
Sum of electronic and thermal Enthalpies -1786.883327 Eh
Sum of electronic and thermal Free Energies -1786.973224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7412 1.0506 6.0375 6.1729

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2406 -191.5796 -180.3281 -20.1588 -2.3837 -0.5216

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