GENERAL INFO

Title: 000211217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O3
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: -794.947349225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7212 -4.2410 4.4351 8.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5516 -96.5053 -95.9992 20.7854 7.6106 -3.0602

JOB |

Energies

Energy Value Units
SCF Done: -794.947323322 Eh
Zero-point correction 0.235610 Eh
Thermal correction to Energy 0.252400 Eh
Thermal correction to Enthalpy 0.253344 Eh
Thermal correction to Gibbs Free Energy 0.186378 Eh
Sum of electronic and zero-point Energies -794.711714 Eh
Sum of electronic and thermal Energies -794.694924 Eh
Sum of electronic and thermal Enthalpies -794.693979 Eh
Sum of electronic and thermal Free Energies -794.760945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7414 -3.0359 5.3110 8.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8372 -97.5527 -95.4693 22.4857 1.0775 -2.4258

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