GENERAL INFO

Title: 000139570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 6 O 3
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: -979.332440888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9248 -0.3414 -1.5201 3.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3227 -117.5316 -111.4586 -10.8588 12.5394 -3.5908

JOB |

Energies

Energy Value Units
SCF Done: -979.332436234 Eh
Zero-point correction 0.236322 Eh
Thermal correction to Energy 0.254790 Eh
Thermal correction to Enthalpy 0.255734 Eh
Thermal correction to Gibbs Free Energy 0.187038 Eh
Sum of electronic and zero-point Energies -979.096115 Eh
Sum of electronic and thermal Energies -979.077646 Eh
Sum of electronic and thermal Enthalpies -979.076702 Eh
Sum of electronic and thermal Free Energies -979.145398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9755 0.7191 1.2682 3.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0706 -118.3705 -109.6477 4.6097 -15.7766 -1.1825

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