GENERAL INFO

Title: 000295930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N7O3
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: -1342.64533378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2747 3.4716 0.6090 6.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2739 -170.7005 -165.3987 14.4075 -7.8333 8.4024

JOB |

Energies

Energy Value Units
SCF Done: -1342.64532995 Eh
Zero-point correction 0.367159 Eh
Thermal correction to Energy 0.393780 Eh
Thermal correction to Enthalpy 0.394724 Eh
Thermal correction to Gibbs Free Energy 0.305911 Eh
Sum of electronic and zero-point Energies -1342.278171 Eh
Sum of electronic and thermal Energies -1342.251550 Eh
Sum of electronic and thermal Enthalpies -1342.250606 Eh
Sum of electronic and thermal Free Energies -1342.339419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2285 -3.4435 -1.0248 6.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8654 -173.7135 -163.2568 -15.6657 6.1693 7.6103

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