GENERAL INFO

Title: 000064969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 2
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: -587.302033524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1723 4.0432 -2.5705 4.9325

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1490 -74.2035 -67.7521 7.3657 -2.6983 1.2194

JOB |

Energies

Energy Value Units
SCF Done: -587.302002331 Eh
Zero-point correction 0.182801 Eh
Thermal correction to Energy 0.195340 Eh
Thermal correction to Enthalpy 0.196284 Eh
Thermal correction to Gibbs Free Energy 0.141972 Eh
Sum of electronic and zero-point Energies -587.119201 Eh
Sum of electronic and thermal Energies -587.106662 Eh
Sum of electronic and thermal Enthalpies -587.105718 Eh
Sum of electronic and thermal Free Energies -587.160031 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5630 4.0685 2.3099 4.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6810 -73.3408 -67.6516 -7.8310 -2.3831 -0.7202

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