GENERAL INFO

Title: 000221600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O4
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: -829.623355813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9269 -2.9855 0.3307 5.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1998 -80.7517 -92.9365 -0.3063 -1.5641 -0.6389

JOB |

Energies

Energy Value Units
SCF Done: -829.623365080 Eh
Zero-point correction 0.188757 Eh
Thermal correction to Energy 0.204466 Eh
Thermal correction to Enthalpy 0.205410 Eh
Thermal correction to Gibbs Free Energy 0.144043 Eh
Sum of electronic and zero-point Energies -829.434608 Eh
Sum of electronic and thermal Energies -829.418899 Eh
Sum of electronic and thermal Enthalpies -829.417955 Eh
Sum of electronic and thermal Free Energies -829.479322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9894 2.8985 -0.0075 5.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9576 -80.6295 -92.9179 -1.3375 -0.1328 0.0122

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