GENERAL INFO

Title: 000197397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -978.161378366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5352 1.6712 0.6586 2.3629

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7968 -111.5942 -112.2941 2.9320 -0.2916 2.5847

JOB |

Energies

Energy Value Units
SCF Done: -978.161383872 Eh
Zero-point correction 0.215890 Eh
Thermal correction to Energy 0.232009 Eh
Thermal correction to Enthalpy 0.232953 Eh
Thermal correction to Gibbs Free Energy 0.172144 Eh
Sum of electronic and zero-point Energies -977.945494 Eh
Sum of electronic and thermal Energies -977.929375 Eh
Sum of electronic and thermal Enthalpies -977.928431 Eh
Sum of electronic and thermal Free Energies -977.989240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3677 -1.9178 -0.1896 2.3632

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0436 -110.8146 -114.2638 6.2639 -0.2178 -0.7754

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