GENERAL INFO

Title: 000005722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5 O 2
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: -926.122732478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4011 -6.1969 -2.8388 7.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1181 -109.4104 -119.6799 33.7463 6.3123 -4.2200

JOB |

Energies

Energy Value Units
SCF Done: -926.122733051 Eh
Zero-point correction 0.248834 Eh
Thermal correction to Energy 0.266592 Eh
Thermal correction to Enthalpy 0.267536 Eh
Thermal correction to Gibbs Free Energy 0.201416 Eh
Sum of electronic and zero-point Energies -925.873899 Eh
Sum of electronic and thermal Energies -925.856141 Eh
Sum of electronic and thermal Enthalpies -925.855197 Eh
Sum of electronic and thermal Free Energies -925.921317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9391 5.1780 -3.1468 7.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0276 -124.3379 -119.3125 15.6711 -9.3029 5.1571

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