GENERAL INFO

Title: 000281427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23N5O4S
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: -1860.81600447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3860 -5.4569 3.0378 6.3974

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.3682 -180.8805 -195.1627 22.1022 -19.6368 10.1431

JOB |

Energies

Energy Value Units
SCF Done: -1860.81596682 Eh
Zero-point correction 0.420567 Eh
Thermal correction to Energy 0.453675 Eh
Thermal correction to Enthalpy 0.454619 Eh
Thermal correction to Gibbs Free Energy 0.348387 Eh
Sum of electronic and zero-point Energies -1860.395400 Eh
Sum of electronic and thermal Energies -1860.362292 Eh
Sum of electronic and thermal Enthalpies -1860.361348 Eh
Sum of electronic and thermal Free Energies -1860.467580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1952 5.4565 -3.3336 6.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2955 -183.9546 -201.7145 -22.8775 20.5267 14.6382

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