GENERAL INFO

Title: 000107206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 2 O 6 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: -1885.91897803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7372 0.5629 -2.1641 5.2384

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5020 -199.0467 -206.6658 -9.0708 -0.2811 -0.5511

JOB |

Energies

Energy Value Units
SCF Done: -1885.91903052 Eh
Zero-point correction 0.437576 Eh
Thermal correction to Energy 0.468851 Eh
Thermal correction to Enthalpy 0.469795 Eh
Thermal correction to Gibbs Free Energy 0.371090 Eh
Sum of electronic and zero-point Energies -1885.481455 Eh
Sum of electronic and thermal Energies -1885.450180 Eh
Sum of electronic and thermal Enthalpies -1885.449235 Eh
Sum of electronic and thermal Free Energies -1885.547940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4138 1.4556 2.4141 5.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.4944 -201.9770 -204.9476 -1.9972 -5.1567 -2.0326

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