GENERAL INFO

Title: 000229438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N5O3
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: -811.108665126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9544 -5.1300 -1.4607 6.6398

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6368 -105.8087 -105.8664 -6.7016 -5.1536 -9.4586

JOB |

Energies

Energy Value Units
SCF Done: -811.108662364 Eh
Zero-point correction 0.224614 Eh
Thermal correction to Energy 0.241503 Eh
Thermal correction to Enthalpy 0.242448 Eh
Thermal correction to Gibbs Free Energy 0.178565 Eh
Sum of electronic and zero-point Energies -810.884048 Eh
Sum of electronic and thermal Energies -810.867159 Eh
Sum of electronic and thermal Enthalpies -810.866215 Eh
Sum of electronic and thermal Free Energies -810.930098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1497 -3.7965 4.4436 6.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7636 -100.5533 -103.6597 2.9338 -19.7681 6.8629

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