GENERAL INFO

Title: 000283424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178562
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: -622.435536694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1658 -5.3285 0.0291 8.1492

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4978 -82.2187 -76.2372 -12.6858 0.0909 0.0811

JOB |

Energies

Energy Value Units
SCF Done: -622.435538302 Eh
Zero-point correction 0.195381 Eh
Thermal correction to Energy 0.207452 Eh
Thermal correction to Enthalpy 0.208396 Eh
Thermal correction to Gibbs Free Energy 0.155560 Eh
Sum of electronic and zero-point Energies -622.240157 Eh
Sum of electronic and thermal Energies -622.228086 Eh
Sum of electronic and thermal Enthalpies -622.227142 Eh
Sum of electronic and thermal Free Energies -622.279979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0240 5.4881 -0.0576 8.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5649 -83.3580 -76.2366 -13.3096 0.1392 0.0420

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