GENERAL INFO

Title: 000280970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176186
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: -829.615001215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 9.6618 0.6214 9.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3434 -90.7208 -93.2284 -0.0015 -0.0058 0.2643

JOB |

Energies

Energy Value Units
SCF Done: -829.614978299 Eh
Zero-point correction 0.190471 Eh
Thermal correction to Energy 0.205393 Eh
Thermal correction to Enthalpy 0.206338 Eh
Thermal correction to Gibbs Free Energy 0.148323 Eh
Sum of electronic and zero-point Energies -829.424507 Eh
Sum of electronic and thermal Energies -829.409585 Eh
Sum of electronic and thermal Enthalpies -829.408641 Eh
Sum of electronic and thermal Free Energies -829.466656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 9.6819 -0.0004 9.6819

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3440 -91.4221 -93.2514 0.0000 -0.0078 0.0066

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