GENERAL INFO

Title: 000096872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 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: -738.465000642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5538 2.0147 -1.2893 6.9767

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4399 -80.5024 -86.4683 -0.8477 -2.9763 -1.3709

JOB |

Energies

Energy Value Units
SCF Done: -738.465006116 Eh
Zero-point correction 0.200477 Eh
Thermal correction to Energy 0.213264 Eh
Thermal correction to Enthalpy 0.214208 Eh
Thermal correction to Gibbs Free Energy 0.159752 Eh
Sum of electronic and zero-point Energies -738.264529 Eh
Sum of electronic and thermal Energies -738.251743 Eh
Sum of electronic and thermal Enthalpies -738.250798 Eh
Sum of electronic and thermal Free Energies -738.305254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6128 2.1518 -0.5625 6.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0214 -80.1484 -86.4709 -0.6769 -1.0341 -0.2214

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