GENERAL INFO

Title: 000029648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 O 1
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: -620.367536286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5044 -4.2269 0.4455 4.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1815 -91.9531 -77.3358 -5.6271 3.6549 0.3259

JOB |

Energies

Energy Value Units
SCF Done: -620.367543111 Eh
Zero-point correction 0.168743 Eh
Thermal correction to Energy 0.180391 Eh
Thermal correction to Enthalpy 0.181335 Eh
Thermal correction to Gibbs Free Energy 0.131239 Eh
Sum of electronic and zero-point Energies -620.198800 Eh
Sum of electronic and thermal Energies -620.187152 Eh
Sum of electronic and thermal Enthalpies -620.186208 Eh
Sum of electronic and thermal Free Energies -620.236304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6825 4.1202 0.7227 4.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5502 -92.1345 -77.6269 -3.4891 -3.3243 -1.6981

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