GENERAL INFO

Title: 000279304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O2
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: -870.814254505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4390 2.2045 -0.1112 7.7595

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5949 -96.6301 -113.9471 16.8286 -0.6894 -0.1187

JOB |

Energies

Energy Value Units
SCF Done: -870.814257122 Eh
Zero-point correction 0.232816 Eh
Thermal correction to Energy 0.249003 Eh
Thermal correction to Enthalpy 0.249948 Eh
Thermal correction to Gibbs Free Energy 0.187257 Eh
Sum of electronic and zero-point Energies -870.581441 Eh
Sum of electronic and thermal Energies -870.565254 Eh
Sum of electronic and thermal Enthalpies -870.564309 Eh
Sum of electronic and thermal Free Energies -870.627000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4701 2.0991 -0.0068 7.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5587 -96.1791 -113.9412 16.1244 -0.0083 0.0063

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