GENERAL INFO

Title: 000009369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6109
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: -795.065008137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7090 3.6389 -2.3223 7.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3900 -100.3449 -92.5472 8.6193 1.9427 -13.1977

JOB |

Energies

Energy Value Units
SCF Done: -795.065043447 Eh
Zero-point correction 0.238336 Eh
Thermal correction to Energy 0.254876 Eh
Thermal correction to Enthalpy 0.255820 Eh
Thermal correction to Gibbs Free Energy 0.190751 Eh
Sum of electronic and zero-point Energies -794.826707 Eh
Sum of electronic and thermal Energies -794.810167 Eh
Sum of electronic and thermal Enthalpies -794.809223 Eh
Sum of electronic and thermal Free Energies -794.874292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7844 5.2112 -1.7396 7.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8371 -100.0357 -96.2823 7.6722 -0.1573 -14.0349

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