GENERAL INFO

Title: 000058724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 5
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: -1058.14129185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0012 -0.9355 0.9355

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3233 -118.9314 -123.9559 -17.7328 0.0005 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1058.14126949 Eh
Zero-point correction 0.237318 Eh
Thermal correction to Energy 0.256751 Eh
Thermal correction to Enthalpy 0.257695 Eh
Thermal correction to Gibbs Free Energy 0.185274 Eh
Sum of electronic and zero-point Energies -1057.903952 Eh
Sum of electronic and thermal Energies -1057.884518 Eh
Sum of electronic and thermal Enthalpies -1057.883574 Eh
Sum of electronic and thermal Free Energies -1057.955995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0005 0.9356 0.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3777 -119.8771 -123.5841 17.1209 0.0272 0.0027

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