GENERAL INFO

Title: 000153812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 4 O 5 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: -1919.99127628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7970 4.1100 -2.4392 4.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-292.5955 -183.5264 -213.2920 3.8588 0.5256 -3.9315

JOB |

Energies

Energy Value Units
SCF Done: -1919.99124769 Eh
Zero-point correction 0.441375 Eh
Thermal correction to Energy 0.474320 Eh
Thermal correction to Enthalpy 0.475264 Eh
Thermal correction to Gibbs Free Energy 0.370880 Eh
Sum of electronic and zero-point Energies -1919.549873 Eh
Sum of electronic and thermal Energies -1919.516928 Eh
Sum of electronic and thermal Enthalpies -1919.515983 Eh
Sum of electronic and thermal Free Energies -1919.620368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3552 4.4138 -1.9683 4.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-289.8177 -182.7180 -214.0467 18.2568 4.4818 -2.4480

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