GENERAL INFO

Title: 000275460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O6
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: -981.122280380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0843 2.5743 1.7954 10.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8050 -103.2685 -100.0929 -17.6267 -0.8085 -10.2786

JOB |

Energies

Energy Value Units
SCF Done: -981.122225339 Eh
Zero-point correction 0.222267 Eh
Thermal correction to Energy 0.239127 Eh
Thermal correction to Enthalpy 0.240071 Eh
Thermal correction to Gibbs Free Energy 0.176978 Eh
Sum of electronic and zero-point Energies -980.899958 Eh
Sum of electronic and thermal Energies -980.883099 Eh
Sum of electronic and thermal Enthalpies -980.882154 Eh
Sum of electronic and thermal Free Energies -980.945248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1453 -0.4723 2.9008 10.5624

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1049 -95.3382 -103.2599 -11.5702 7.0950 10.5913

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