GENERAL INFO

Title: 000013909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 3 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: -775.571514572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1810 -4.0867 -2.4562 6.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4016 -92.7129 -88.8120 -1.0357 -3.2572 4.3748

JOB |

Energies

Energy Value Units
SCF Done: -775.571518866 Eh
Zero-point correction 0.194859 Eh
Thermal correction to Energy 0.210179 Eh
Thermal correction to Enthalpy 0.211123 Eh
Thermal correction to Gibbs Free Energy 0.149615 Eh
Sum of electronic and zero-point Energies -775.376660 Eh
Sum of electronic and thermal Energies -775.361340 Eh
Sum of electronic and thermal Enthalpies -775.360396 Eh
Sum of electronic and thermal Free Energies -775.421904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7890 -4.6365 -2.0886 6.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7877 -92.4545 -89.4640 -1.0947 -4.0727 4.2413

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