GENERAL INFO

Title: 000067229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 4 O 11 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: -3161.56916521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8009 -3.2476 -1.4582 5.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.0191 -271.2492 -272.4836 -12.0677 -15.2725 -24.0487

JOB |

Energies

Energy Value Units
SCF Done: -3161.56915917 Eh
Zero-point correction 0.371094 Eh
Thermal correction to Energy 0.411179 Eh
Thermal correction to Enthalpy 0.412124 Eh
Thermal correction to Gibbs Free Energy 0.293349 Eh
Sum of electronic and zero-point Energies -3161.198065 Eh
Sum of electronic and thermal Energies -3161.157980 Eh
Sum of electronic and thermal Enthalpies -3161.157036 Eh
Sum of electronic and thermal Free Energies -3161.275810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8074 3.2011 1.5377 5.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-332.2656 -269.8215 -273.3705 12.7151 15.3415 -23.9083

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