GENERAL INFO

Title: 000183378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 5 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: -1747.44541325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6932 -6.8588 -0.7118 7.1004

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1990 -205.1315 -186.6328 27.7934 4.9137 2.7501

JOB |

Energies

Energy Value Units
SCF Done: -1747.44537159 Eh
Zero-point correction 0.402646 Eh
Thermal correction to Energy 0.431257 Eh
Thermal correction to Enthalpy 0.432201 Eh
Thermal correction to Gibbs Free Energy 0.340638 Eh
Sum of electronic and zero-point Energies -1747.042726 Eh
Sum of electronic and thermal Energies -1747.014115 Eh
Sum of electronic and thermal Enthalpies -1747.013171 Eh
Sum of electronic and thermal Free Energies -1747.104733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 7.0814 -0.5218 7.1006

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7297 -189.3825 -188.1968 -24.0988 0.9625 5.5716

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