GENERAL INFO

Title: 000280547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N5O2
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: -888.170172402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5601 -4.6727 3.1594 5.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3466 -113.2485 -117.0385 -7.3893 11.8658 7.7047

JOB |

Energies

Energy Value Units
SCF Done: -888.170119113 Eh
Zero-point correction 0.244630 Eh
Thermal correction to Energy 0.261817 Eh
Thermal correction to Enthalpy 0.262761 Eh
Thermal correction to Gibbs Free Energy 0.198480 Eh
Sum of electronic and zero-point Energies -887.925489 Eh
Sum of electronic and thermal Energies -887.908302 Eh
Sum of electronic and thermal Enthalpies -887.907358 Eh
Sum of electronic and thermal Free Energies -887.971639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1854 4.5023 3.2339 5.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0141 -112.0404 -116.4262 -8.5908 -13.4297 -6.3773

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