GENERAL INFO

Title: 000217307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N8O2
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: -974.263165907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3307 -0.0361 -0.0257 9.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8223 -113.9978 -101.8683 -2.4367 3.3976 -9.3456

JOB |

Energies

Energy Value Units
SCF Done: -974.263164708 Eh
Zero-point correction 0.215951 Eh
Thermal correction to Energy 0.232915 Eh
Thermal correction to Enthalpy 0.233859 Eh
Thermal correction to Gibbs Free Energy 0.169463 Eh
Sum of electronic and zero-point Energies -974.047214 Eh
Sum of electronic and thermal Energies -974.030249 Eh
Sum of electronic and thermal Enthalpies -974.029305 Eh
Sum of electronic and thermal Free Energies -974.093701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3303 -0.0741 0.0127 9.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8583 -96.8682 -119.0702 4.7031 -0.2286 0.1349

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