GENERAL INFO

Title: 000122494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 N 6 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: -3007.84039114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4113 -12.5785 -2.5266 12.9071

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8993 -232.7123 -264.0638 -13.4878 9.7892 10.0479

JOB |

Energies

Energy Value Units
SCF Done: -3007.84034254 Eh
Zero-point correction 0.381221 Eh
Thermal correction to Energy 0.419829 Eh
Thermal correction to Enthalpy 0.420773 Eh
Thermal correction to Gibbs Free Energy 0.304619 Eh
Sum of electronic and zero-point Energies -3007.459121 Eh
Sum of electronic and thermal Energies -3007.420514 Eh
Sum of electronic and thermal Enthalpies -3007.419570 Eh
Sum of electronic and thermal Free Energies -3007.535723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2800 -12.5599 -2.9629 12.9077

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5974 -223.9233 -263.6253 -11.2359 10.3038 11.4913

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