GENERAL INFO

Title: 000249773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3
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: -513.105263377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4927 5.5453 -0.2555 5.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5125 -77.3426 -73.1322 -4.1658 -1.1653 1.4939

JOB |

Energies

Energy Value Units
SCF Done: -513.105270100 Eh
Zero-point correction 0.185652 Eh
Thermal correction to Energy 0.196513 Eh
Thermal correction to Enthalpy 0.197457 Eh
Thermal correction to Gibbs Free Energy 0.149038 Eh
Sum of electronic and zero-point Energies -512.919618 Eh
Sum of electronic and thermal Energies -512.908757 Eh
Sum of electronic and thermal Enthalpies -512.907813 Eh
Sum of electronic and thermal Free Energies -512.956232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 5.5706 -0.0808 5.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0428 -78.1983 -72.9843 2.6459 -1.3850 -1.1892

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