GENERAL INFO

Title: 000259501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N7O6
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: -1609.79785117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5757 -7.4844 -0.2822 8.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4879 -186.9013 -181.5981 63.0042 53.2577 -5.8813

JOB |

Energies

Energy Value Units
SCF Done: -1609.79776787 Eh
Zero-point correction 0.453282 Eh
Thermal correction to Energy 0.484928 Eh
Thermal correction to Enthalpy 0.485872 Eh
Thermal correction to Gibbs Free Energy 0.386346 Eh
Sum of electronic and zero-point Energies -1609.344486 Eh
Sum of electronic and thermal Energies -1609.312840 Eh
Sum of electronic and thermal Enthalpies -1609.311896 Eh
Sum of electronic and thermal Free Energies -1609.411422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4041 5.4621 5.2412 8.3002

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5007 -178.1452 -187.4819 -11.6063 -80.2751 -3.1660

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