GENERAL INFO

Title: 000248187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3
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: -549.894311182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5591 -5.4846 -1.9317 6.3531

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6784 -84.7150 -78.9325 2.9136 0.6760 -0.4639

JOB |

Energies

Energy Value Units
SCF Done: -549.894311489 Eh
Zero-point correction 0.169235 Eh
Thermal correction to Energy 0.179251 Eh
Thermal correction to Enthalpy 0.180195 Eh
Thermal correction to Gibbs Free Energy 0.133523 Eh
Sum of electronic and zero-point Energies -549.725077 Eh
Sum of electronic and thermal Energies -549.715061 Eh
Sum of electronic and thermal Enthalpies -549.714116 Eh
Sum of electronic and thermal Free Energies -549.760789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7304 -5.6625 0.9172 6.3530

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6093 -83.8307 -78.7177 -4.5436 -1.7374 -1.0462

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