GENERAL INFO

Title: 000250009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O
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: -472.877163267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 4.7058 -0.0352 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7957 -54.9594 -61.1582 4.5858 -0.0711 -0.0589

JOB |

Energies

Energy Value Units
SCF Done: -472.877163285 Eh
Zero-point correction 0.149397 Eh
Thermal correction to Energy 0.159612 Eh
Thermal correction to Enthalpy 0.160556 Eh
Thermal correction to Gibbs Free Energy 0.114064 Eh
Sum of electronic and zero-point Energies -472.727766 Eh
Sum of electronic and thermal Energies -472.717551 Eh
Sum of electronic and thermal Enthalpies -472.716607 Eh
Sum of electronic and thermal Free Energies -472.763100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0569 4.7054 0.0015 4.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8669 -55.1366 -61.1589 4.7576 -0.0030 -0.0013

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