GENERAL INFO

Title: 000037093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 4 O 3 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: -1772.07748075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1146 4.7723 1.0950 5.8030

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.9684 -185.3844 -211.4403 25.9135 -19.3154 6.8245

JOB |

Energies

Energy Value Units
SCF Done: -1772.07745494 Eh
Zero-point correction 0.476978 Eh
Thermal correction to Energy 0.509087 Eh
Thermal correction to Enthalpy 0.510031 Eh
Thermal correction to Gibbs Free Energy 0.408578 Eh
Sum of electronic and zero-point Energies -1771.600477 Eh
Sum of electronic and thermal Energies -1771.568368 Eh
Sum of electronic and thermal Enthalpies -1771.567424 Eh
Sum of electronic and thermal Free Energies -1771.668877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6683 -5.4802 -0.9188 5.8017

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3843 -228.4487 -197.4468 -22.6229 17.3737 9.8178

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