GENERAL INFO

Title: 000130464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 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: -907.998497387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.0179 3.9926 1.3064 15.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6899 -112.4763 -106.3678 13.9826 4.8156 -0.3532

JOB |

Energies

Energy Value Units
SCF Done: -907.998501747 Eh
Zero-point correction 0.231754 Eh
Thermal correction to Energy 0.248145 Eh
Thermal correction to Enthalpy 0.249089 Eh
Thermal correction to Gibbs Free Energy 0.185337 Eh
Sum of electronic and zero-point Energies -907.766748 Eh
Sum of electronic and thermal Energies -907.750357 Eh
Sum of electronic and thermal Enthalpies -907.749413 Eh
Sum of electronic and thermal Free Energies -907.813165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8010 -4.9096 -0.0978 15.5944

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0904 -111.5479 -106.6688 -11.5557 -2.4898 -0.1770

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