GENERAL INFO

Title: 000127736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 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: -1695.14302624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4550 3.5671 2.9249 4.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9010 -159.9099 -183.5309 -8.8916 4.2354 2.2100

JOB |

Energies

Energy Value Units
SCF Done: -1695.14301430 Eh
Zero-point correction 0.378036 Eh
Thermal correction to Energy 0.405757 Eh
Thermal correction to Enthalpy 0.406701 Eh
Thermal correction to Gibbs Free Energy 0.315751 Eh
Sum of electronic and zero-point Energies -1694.764978 Eh
Sum of electronic and thermal Energies -1694.737258 Eh
Sum of electronic and thermal Enthalpies -1694.736314 Eh
Sum of electronic and thermal Free Energies -1694.827264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2925 3.7377 -2.7850 4.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3226 -161.3099 -183.4711 7.2960 0.2754 -4.1434

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