GENERAL INFO

Title: 000293300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H23N5O4S
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: -1899.12737088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8158 -0.1002 -0.0281 0.8224

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3286 -207.0526 -209.8437 -20.6152 7.6137 6.6331

JOB |

Energies

Energy Value Units
SCF Done: -1899.12734248 Eh
Zero-point correction 0.435709 Eh
Thermal correction to Energy 0.465854 Eh
Thermal correction to Enthalpy 0.466798 Eh
Thermal correction to Gibbs Free Energy 0.367097 Eh
Sum of electronic and zero-point Energies -1898.691634 Eh
Sum of electronic and thermal Energies -1898.661489 Eh
Sum of electronic and thermal Enthalpies -1898.660545 Eh
Sum of electronic and thermal Free Energies -1898.760245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8161 0.0862 -0.0558 0.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5048 -209.8032 -206.7750 -21.8572 -2.8818 -6.4046

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