GENERAL INFO

Title: 000110854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 N 5 O 9 S 3
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: -3066.77919710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7996 6.7497 0.9913 8.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9063 -270.7634 -269.1509 -2.5420 11.0776 4.2998

JOB |

Energies

Energy Value Units
SCF Done: -3066.77906384 Eh
Zero-point correction 0.379004 Eh
Thermal correction to Energy 0.417799 Eh
Thermal correction to Enthalpy 0.418744 Eh
Thermal correction to Gibbs Free Energy 0.301446 Eh
Sum of electronic and zero-point Energies -3066.400060 Eh
Sum of electronic and thermal Energies -3066.361264 Eh
Sum of electronic and thermal Enthalpies -3066.360320 Eh
Sum of electronic and thermal Free Energies -3066.477618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7201 6.5423 -2.1255 8.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.4323 -269.0463 -266.2085 3.4389 10.5967 -5.3406

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