GENERAL INFO

Title: 000275131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N8O2
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: -1128.81889755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0005 0.1244 0.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7492 -127.2710 -140.8058 18.1109 0.0325 0.0230

JOB |

Energies

Energy Value Units
SCF Done: -1128.81888514 Eh
Zero-point correction 0.280366 Eh
Thermal correction to Energy 0.302427 Eh
Thermal correction to Enthalpy 0.303371 Eh
Thermal correction to Gibbs Free Energy 0.223494 Eh
Sum of electronic and zero-point Energies -1128.538519 Eh
Sum of electronic and thermal Energies -1128.516458 Eh
Sum of electronic and thermal Enthalpies -1128.515514 Eh
Sum of electronic and thermal Free Energies -1128.595391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0003 0.1242 0.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.4127 -129.6058 -140.8138 22.3316 0.0002 0.0012

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