GENERAL INFO

Title: 000225228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O2
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: -965.530712375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7690 0.5504 0.1560 6.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3030 -117.5579 -118.3273 11.0724 11.8045 -3.4666

JOB |

Energies

Energy Value Units
SCF Done: -965.530676511 Eh
Zero-point correction 0.280133 Eh
Thermal correction to Energy 0.298547 Eh
Thermal correction to Enthalpy 0.299491 Eh
Thermal correction to Gibbs Free Energy 0.232808 Eh
Sum of electronic and zero-point Energies -965.250544 Eh
Sum of electronic and thermal Energies -965.232130 Eh
Sum of electronic and thermal Enthalpies -965.231185 Eh
Sum of electronic and thermal Free Energies -965.297868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7870 -0.3031 0.0150 6.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3896 -125.0776 -114.4252 14.6297 0.1141 0.0885

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