GENERAL INFO

Title: 000128643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 N 2 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: -2394.37664498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2475 -6.0539 5.1204 8.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.4909 -250.5646 -220.2543 -11.8615 -0.1576 -4.2571

JOB |

Energies

Energy Value Units
SCF Done: -2394.37658528 Eh
Zero-point correction 0.399221 Eh
Thermal correction to Energy 0.433449 Eh
Thermal correction to Enthalpy 0.434393 Eh
Thermal correction to Gibbs Free Energy 0.327321 Eh
Sum of electronic and zero-point Energies -2393.977364 Eh
Sum of electronic and thermal Energies -2393.943137 Eh
Sum of electronic and thermal Enthalpies -2393.942192 Eh
Sum of electronic and thermal Free Energies -2394.049264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5047 5.1829 5.9415 8.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-309.2026 -248.6439 -219.7086 -11.2771 -7.3396 0.1067

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