GENERAL INFO

Title: 000105268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 5 O 1
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: -812.985729370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9143 0.3677 -1.2886 1.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3313 -110.5250 -91.2516 -2.2759 -3.2623 -4.6798

JOB |

Energies

Energy Value Units
SCF Done: -812.985680379 Eh
Zero-point correction 0.239887 Eh
Thermal correction to Energy 0.256276 Eh
Thermal correction to Enthalpy 0.257220 Eh
Thermal correction to Gibbs Free Energy 0.194964 Eh
Sum of electronic and zero-point Energies -812.745793 Eh
Sum of electronic and thermal Energies -812.729405 Eh
Sum of electronic and thermal Enthalpies -812.728461 Eh
Sum of electronic and thermal Free Energies -812.790717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9314 -1.3280 -0.0057 1.6220

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2016 -89.8346 -111.7605 -2.9248 0.1007 0.0088

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