GENERAL INFO

Title: 000097272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1532.27941614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6606 -4.4327 -3.2551 5.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9734 -173.1527 -193.7151 33.0565 -26.2403 3.9889

JOB |

Energies

Energy Value Units
SCF Done: -1532.27939741 Eh
Zero-point correction 0.403183 Eh
Thermal correction to Energy 0.433484 Eh
Thermal correction to Enthalpy 0.434428 Eh
Thermal correction to Gibbs Free Energy 0.334644 Eh
Sum of electronic and zero-point Energies -1531.876214 Eh
Sum of electronic and thermal Energies -1531.845913 Eh
Sum of electronic and thermal Enthalpies -1531.844969 Eh
Sum of electronic and thermal Free Energies -1531.944754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6193 4.6861 2.9017 5.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7620 -173.0626 -194.3815 -31.5395 28.2279 1.8302

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