GENERAL INFO

Title: 000073515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 3
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: -795.040073057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7758 -4.3251 -1.3199 5.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2175 -100.8380 -95.7502 -19.8592 2.2197 -3.2131

JOB |

Energies

Energy Value Units
SCF Done: -795.040054672 Eh
Zero-point correction 0.238795 Eh
Thermal correction to Energy 0.254387 Eh
Thermal correction to Enthalpy 0.255331 Eh
Thermal correction to Gibbs Free Energy 0.195774 Eh
Sum of electronic and zero-point Energies -794.801260 Eh
Sum of electronic and thermal Energies -794.785668 Eh
Sum of electronic and thermal Enthalpies -794.784724 Eh
Sum of electronic and thermal Free Energies -794.844280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4496 4.4954 1.6112 5.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5596 -103.5973 -96.3810 17.8394 -1.2034 -4.0759

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