GENERAL INFO

Title: 000190467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 4 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: -1656.49385356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 -4.6670 -1.7861 5.0134

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3314 -174.3497 -176.2153 21.2619 3.6785 3.0921

JOB |

Energies

Energy Value Units
SCF Done: -1656.49377587 Eh
Zero-point correction 0.422408 Eh
Thermal correction to Energy 0.451082 Eh
Thermal correction to Enthalpy 0.452026 Eh
Thermal correction to Gibbs Free Energy 0.362709 Eh
Sum of electronic and zero-point Energies -1656.071367 Eh
Sum of electronic and thermal Energies -1656.042694 Eh
Sum of electronic and thermal Enthalpies -1656.041750 Eh
Sum of electronic and thermal Free Energies -1656.131067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4167 -4.7935 0.3935 5.0139

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.1665 -166.3899 -177.5735 -9.2859 -2.2249 -1.6298

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