GENERAL INFO

Title: 000299956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N6O6
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: -1592.55624226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1682 -1.6266 -9.0606 11.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0573 -160.9622 -196.1210 48.0997 18.1153 -3.9633

JOB |

Energies

Energy Value Units
SCF Done: -1592.55624394 Eh
Zero-point correction 0.440392 Eh
Thermal correction to Energy 0.471996 Eh
Thermal correction to Enthalpy 0.472940 Eh
Thermal correction to Gibbs Free Energy 0.372957 Eh
Sum of electronic and zero-point Energies -1592.115852 Eh
Sum of electronic and thermal Energies -1592.084248 Eh
Sum of electronic and thermal Enthalpies -1592.083304 Eh
Sum of electronic and thermal Free Energies -1592.183287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3542 0.3144 9.6963 11.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1666 -169.1944 -191.8843 -42.3644 -28.4410 0.4509

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