GENERAL INFO

Title: 000285159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N5
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: -622.455869932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4017 3.2459 -3.3874 7.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0698 -72.2890 -83.6669 6.8527 -7.5215 0.7299

JOB |

Energies

Energy Value Units
SCF Done: -622.455872685 Eh
Zero-point correction 0.194185 Eh
Thermal correction to Energy 0.206605 Eh
Thermal correction to Enthalpy 0.207550 Eh
Thermal correction to Gibbs Free Energy 0.155270 Eh
Sum of electronic and zero-point Energies -622.261687 Eh
Sum of electronic and thermal Energies -622.249267 Eh
Sum of electronic and thermal Enthalpies -622.248323 Eh
Sum of electronic and thermal Free Energies -622.300603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4087 -3.3614 3.2591 7.9368

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7644 -72.7138 -83.0530 -7.6169 7.0834 0.7158

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