GENERAL INFO

Title: 000267615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21N7O6
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: -1607.39376548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3143 -6.8693 -5.6819 9.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.9953 -157.3748 -198.1362 47.0943 -12.5592 -0.5520

JOB |

Energies

Energy Value Units
SCF Done: -1607.39370342 Eh
Zero-point correction 0.406417 Eh
Thermal correction to Energy 0.437773 Eh
Thermal correction to Enthalpy 0.438717 Eh
Thermal correction to Gibbs Free Energy 0.335777 Eh
Sum of electronic and zero-point Energies -1606.987286 Eh
Sum of electronic and thermal Energies -1606.955931 Eh
Sum of electronic and thermal Enthalpies -1606.954986 Eh
Sum of electronic and thermal Free Energies -1607.057926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 7.0338 5.4664 9.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5942 -159.9501 -199.1582 -48.1767 14.5524 -0.5266

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