GENERAL INFO

Title: 000065648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 O 3
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: -849.135405005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6738 1.8200 3.4661 16.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5724 -85.4072 -99.0890 -3.9195 -18.6284 0.1203

JOB |

Energies

Energy Value Units
SCF Done: -849.135418564 Eh
Zero-point correction 0.233204 Eh
Thermal correction to Energy 0.249091 Eh
Thermal correction to Enthalpy 0.250036 Eh
Thermal correction to Gibbs Free Energy 0.189944 Eh
Sum of electronic and zero-point Energies -848.902214 Eh
Sum of electronic and thermal Energies -848.886327 Eh
Sum of electronic and thermal Enthalpies -848.885383 Eh
Sum of electronic and thermal Free Energies -848.945474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7743 1.0691 -3.3193 16.1551

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6840 -85.2762 -99.0579 3.8000 -19.8460 -0.8536

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