GENERAL INFO

Title: 000085390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 N 3 O 2 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: -1639.44815374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1241 -0.5798 -0.6266 4.2116

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2837 -169.5798 -189.8784 -6.7444 -1.7069 3.3824

JOB |

Energies

Energy Value Units
SCF Done: -1639.44810800 Eh
Zero-point correction 0.416895 Eh
Thermal correction to Energy 0.443065 Eh
Thermal correction to Enthalpy 0.444009 Eh
Thermal correction to Gibbs Free Energy 0.359493 Eh
Sum of electronic and zero-point Energies -1639.031213 Eh
Sum of electronic and thermal Energies -1639.005043 Eh
Sum of electronic and thermal Enthalpies -1639.004099 Eh
Sum of electronic and thermal Free Energies -1639.088615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1096 0.5931 -0.7017 4.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1091 -171.3555 -190.1661 -0.7203 -2.6776 0.6172

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