GENERAL INFO

Title: 000267809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O4
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: -868.937463878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4508 -2.4854 0.0894 2.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0939 -107.1203 -104.8641 -8.5058 7.2973 -0.5292

JOB |

Energies

Energy Value Units
SCF Done: -868.937534272 Eh
Zero-point correction 0.217940 Eh
Thermal correction to Energy 0.234989 Eh
Thermal correction to Enthalpy 0.235933 Eh
Thermal correction to Gibbs Free Energy 0.172421 Eh
Sum of electronic and zero-point Energies -868.719595 Eh
Sum of electronic and thermal Energies -868.702545 Eh
Sum of electronic and thermal Enthalpies -868.701601 Eh
Sum of electronic and thermal Free Energies -868.765113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5296 -2.2076 -1.0388 2.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6184 -106.3749 -106.4546 6.5814 7.7253 -0.0715

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