GENERAL INFO

Title: 000035028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26729
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: -718.648633358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 1.3758 -0.0004 1.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5526 -66.8094 -86.6630 -0.0258 1.9946 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -718.648635722 Eh
Zero-point correction 0.207678 Eh
Thermal correction to Energy 0.223022 Eh
Thermal correction to Enthalpy 0.223966 Eh
Thermal correction to Gibbs Free Energy 0.163277 Eh
Sum of electronic and zero-point Energies -718.440957 Eh
Sum of electronic and thermal Energies -718.425614 Eh
Sum of electronic and thermal Enthalpies -718.424670 Eh
Sum of electronic and thermal Free Energies -718.485359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -1.3758 -0.0002 1.3758

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5977 -66.9277 -86.6178 0.0003 -1.9495 0.0006

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