GENERAL INFO

Title: 000279034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5O
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: -852.223344619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8248 -1.8617 0.1562 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2142 -104.6799 -114.8574 -10.7279 1.4798 -1.0069

JOB |

Energies

Energy Value Units
SCF Done: -852.223341096 Eh
Zero-point correction 0.265485 Eh
Thermal correction to Energy 0.283713 Eh
Thermal correction to Enthalpy 0.284658 Eh
Thermal correction to Gibbs Free Energy 0.218128 Eh
Sum of electronic and zero-point Energies -851.957857 Eh
Sum of electronic and thermal Energies -851.939628 Eh
Sum of electronic and thermal Enthalpies -851.938684 Eh
Sum of electronic and thermal Free Energies -852.005213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8109 1.8743 0.0099 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4301 -104.4655 -114.9619 -10.9469 -0.0608 0.0453

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