GENERAL INFO

Title: 000279040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N5
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: -777.094516595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7812 -0.0936 0.2522 0.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0472 -108.9415 -100.7063 -0.6241 0.5138 -2.6180

JOB |

Energies

Energy Value Units
SCF Done: -777.094551412 Eh
Zero-point correction 0.261136 Eh
Thermal correction to Energy 0.278467 Eh
Thermal correction to Enthalpy 0.279412 Eh
Thermal correction to Gibbs Free Energy 0.214996 Eh
Sum of electronic and zero-point Energies -776.833416 Eh
Sum of electronic and thermal Energies -776.816084 Eh
Sum of electronic and thermal Enthalpies -776.815140 Eh
Sum of electronic and thermal Free Energies -776.879555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7715 -0.2954 0.0087 0.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2195 -99.7931 -109.7085 1.5071 -0.0620 -0.0738

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