GENERAL INFO

Title: 000128102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66274
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -938.325778860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0129 -2.7950 1.3864 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6069 -115.7506 -119.7562 -2.6367 13.0128 3.6687

JOB |

Energies

Energy Value Units
SCF Done: -938.325766652 Eh
Zero-point correction 0.234536 Eh
Thermal correction to Energy 0.253517 Eh
Thermal correction to Enthalpy 0.254461 Eh
Thermal correction to Gibbs Free Energy 0.182753 Eh
Sum of electronic and zero-point Energies -938.091230 Eh
Sum of electronic and thermal Energies -938.072249 Eh
Sum of electronic and thermal Enthalpies -938.071305 Eh
Sum of electronic and thermal Free Energies -938.143014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1161 2.9222 0.8767 3.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7844 -121.6162 -114.8852 11.3493 -7.2210 1.5265

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