GENERAL INFO

Title: 000118969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 7 S 2
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: -2465.58993935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4692 4.2591 3.1119 14.4652

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5734 -248.8565 -224.9371 -28.8398 -1.7281 5.6923

JOB |

Energies

Energy Value Units
SCF Done: -2465.58993101 Eh
Zero-point correction 0.398805 Eh
Thermal correction to Energy 0.434980 Eh
Thermal correction to Enthalpy 0.435925 Eh
Thermal correction to Gibbs Free Energy 0.323488 Eh
Sum of electronic and zero-point Energies -2465.191126 Eh
Sum of electronic and thermal Energies -2465.154951 Eh
Sum of electronic and thermal Enthalpies -2465.154007 Eh
Sum of electronic and thermal Free Energies -2465.266443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2960 -5.6982 -0.0719 14.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1293 -230.1191 -238.4441 -31.9225 -14.5290 -13.1978

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