GENERAL INFO

Title: 000128890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 8 O 1
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: -822.990051224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1047 -0.4940 -2.6757 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3695 -103.4308 -92.6858 15.0058 6.9155 1.1077

JOB |

Energies

Energy Value Units
SCF Done: -822.990057762 Eh
Zero-point correction 0.199176 Eh
Thermal correction to Energy 0.214588 Eh
Thermal correction to Enthalpy 0.215532 Eh
Thermal correction to Gibbs Free Energy 0.153220 Eh
Sum of electronic and zero-point Energies -822.790882 Eh
Sum of electronic and thermal Energies -822.775470 Eh
Sum of electronic and thermal Enthalpies -822.774526 Eh
Sum of electronic and thermal Free Energies -822.836838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 0.5747 2.6607 2.7231

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2786 -102.1061 -93.2222 -15.1707 -6.4717 1.5425

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