GENERAL INFO

Title: 000166085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 3 O 6 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: -1899.48580582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7399 7.2305 -1.6210 10.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5079 -222.4034 -201.4220 2.9732 -11.3774 6.6014

JOB |

Energies

Energy Value Units
SCF Done: -1899.48593464 Eh
Zero-point correction 0.381675 Eh
Thermal correction to Energy 0.410692 Eh
Thermal correction to Enthalpy 0.411636 Eh
Thermal correction to Gibbs Free Energy 0.322468 Eh
Sum of electronic and zero-point Energies -1899.104260 Eh
Sum of electronic and thermal Energies -1899.075243 Eh
Sum of electronic and thermal Enthalpies -1899.074299 Eh
Sum of electronic and thermal Free Energies -1899.163466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0036 -7.5439 2.7179 10.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7993 -215.8788 -204.3221 -10.1825 11.6167 8.1662

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