GENERAL INFO

Title: 000227529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.910062753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1096 -2.3201 0.0266 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7462 -94.9524 -101.8713 12.3500 -2.0801 -4.4641

JOB |

Energies

Energy Value Units
SCF Done: -775.910073621 Eh
Zero-point correction 0.242334 Eh
Thermal correction to Energy 0.257001 Eh
Thermal correction to Enthalpy 0.257945 Eh
Thermal correction to Gibbs Free Energy 0.199270 Eh
Sum of electronic and zero-point Energies -775.667740 Eh
Sum of electronic and thermal Energies -775.653073 Eh
Sum of electronic and thermal Enthalpies -775.652129 Eh
Sum of electronic and thermal Free Energies -775.710803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 -2.3111 -0.2156 2.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5165 -96.3714 -102.7968 12.4705 -0.7018 -3.1360

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