GENERAL INFO

Title: 000145854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -718.590603662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0847 5.5481 3.5208 6.6599

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6155 -83.8054 -86.2576 11.0502 7.4054 -0.7044

JOB |

Energies

Energy Value Units
SCF Done: -718.590606698 Eh
Zero-point correction 0.209833 Eh
Thermal correction to Energy 0.224390 Eh
Thermal correction to Enthalpy 0.225334 Eh
Thermal correction to Gibbs Free Energy 0.164075 Eh
Sum of electronic and zero-point Energies -718.380774 Eh
Sum of electronic and thermal Energies -718.366217 Eh
Sum of electronic and thermal Enthalpies -718.365273 Eh
Sum of electronic and thermal Free Energies -718.426532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5842 5.5284 3.6670 6.6596

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8266 -83.6428 -84.9585 10.0921 7.2370 0.3546

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