GENERAL INFO

Title: 000127882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66367
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: -813.016094157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9900 -0.6675 0.3308 4.0590

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6363 -101.4142 -104.6626 -10.3721 4.0897 -1.9794

JOB |

Energies

Energy Value Units
SCF Done: -813.016123273 Eh
Zero-point correction 0.240471 Eh
Thermal correction to Energy 0.256851 Eh
Thermal correction to Enthalpy 0.257795 Eh
Thermal correction to Gibbs Free Energy 0.196765 Eh
Sum of electronic and zero-point Energies -812.775653 Eh
Sum of electronic and thermal Energies -812.759272 Eh
Sum of electronic and thermal Enthalpies -812.758328 Eh
Sum of electronic and thermal Free Energies -812.819358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9653 0.8008 -0.3319 4.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3474 -100.7674 -104.6570 10.7354 -4.0042 -2.1077

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