GENERAL INFO

Title: 000093580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65054
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: -738.511417332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2034 1.6002 0.0006 2.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6935 -89.6122 -89.4366 18.2252 0.0056 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -738.511412079 Eh
Zero-point correction 0.197058 Eh
Thermal correction to Energy 0.211671 Eh
Thermal correction to Enthalpy 0.212615 Eh
Thermal correction to Gibbs Free Energy 0.154655 Eh
Sum of electronic and zero-point Energies -738.314354 Eh
Sum of electronic and thermal Energies -738.299741 Eh
Sum of electronic and thermal Enthalpies -738.298797 Eh
Sum of electronic and thermal Free Energies -738.356757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2396 -1.5492 -0.0002 2.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7543 -90.4502 -89.4367 -17.9415 -0.0006 0.0009

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