GENERAL INFO

Title: 000056736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 N 4 O 4
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: -867.649488518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8291 2.8205 0.1912 3.3671

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0039 -114.1800 -97.0378 26.8991 1.5758 3.3396

JOB |

Energies

Energy Value Units
SCF Done: -867.649463739 Eh
Zero-point correction 0.194664 Eh
Thermal correction to Energy 0.210432 Eh
Thermal correction to Enthalpy 0.211377 Eh
Thermal correction to Gibbs Free Energy 0.150352 Eh
Sum of electronic and zero-point Energies -867.454800 Eh
Sum of electronic and thermal Energies -867.439031 Eh
Sum of electronic and thermal Enthalpies -867.438087 Eh
Sum of electronic and thermal Free Energies -867.499112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5595 -2.9626 0.3589 3.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3102 -118.8187 -96.9959 24.2749 -2.6315 -1.4652

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