GENERAL INFO

Title: 000283413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15N5O
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: -928.288414926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1585 -1.7177 0.3220 2.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8548 -121.3201 -117.3864 13.3970 -3.0455 -7.2423

JOB |

Energies

Energy Value Units
SCF Done: -928.288455371 Eh
Zero-point correction 0.279920 Eh
Thermal correction to Energy 0.297970 Eh
Thermal correction to Enthalpy 0.298914 Eh
Thermal correction to Gibbs Free Energy 0.231062 Eh
Sum of electronic and zero-point Energies -928.008535 Eh
Sum of electronic and thermal Energies -927.990485 Eh
Sum of electronic and thermal Enthalpies -927.989541 Eh
Sum of electronic and thermal Free Energies -928.057394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0389 -1.7011 -0.6539 2.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9420 -125.1976 -115.5463 -11.6498 -5.1489 5.2564

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