GENERAL INFO

Title: 000195971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 7 O 5
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: -1646.40479166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7257 5.4623 0.8199 6.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.3865 -157.4425 -205.3957 36.5784 53.2321 -17.4920

JOB |

Energies

Energy Value Units
SCF Done: -1646.40480069 Eh
Zero-point correction 0.420205 Eh
Thermal correction to Energy 0.451758 Eh
Thermal correction to Enthalpy 0.452702 Eh
Thermal correction to Gibbs Free Energy 0.350508 Eh
Sum of electronic and zero-point Energies -1645.984596 Eh
Sum of electronic and thermal Energies -1645.953043 Eh
Sum of electronic and thermal Enthalpies -1645.952099 Eh
Sum of electronic and thermal Free Energies -1646.054293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7574 5.3826 -1.1384 6.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-250.8598 -157.6147 -203.7507 -36.0415 53.5874 14.9713

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