GENERAL INFO

Title: 000291145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N6O2S
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: -1766.02633366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8903 -2.2672 0.3481 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3665 -196.1945 -187.8477 -21.1234 1.9383 18.6159

JOB |

Energies

Energy Value Units
SCF Done: -1766.02631678 Eh
Zero-point correction 0.437435 Eh
Thermal correction to Energy 0.466930 Eh
Thermal correction to Enthalpy 0.467874 Eh
Thermal correction to Gibbs Free Energy 0.373172 Eh
Sum of electronic and zero-point Energies -1765.588882 Eh
Sum of electronic and thermal Energies -1765.559387 Eh
Sum of electronic and thermal Enthalpies -1765.558442 Eh
Sum of electronic and thermal Free Energies -1765.653144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0475 -4.9972 -0.1094 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0560 -161.5064 -179.3340 -21.8083 -16.0124 3.8004

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