GENERAL INFO

Title: 000122107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 4
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: -814.919484625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6022 0.4762 -1.3674 8.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4977 -100.6280 -93.4169 3.9390 4.3492 -6.0283

JOB |

Energies

Energy Value Units
SCF Done: -814.919464540 Eh
Zero-point correction 0.227414 Eh
Thermal correction to Energy 0.242533 Eh
Thermal correction to Enthalpy 0.243477 Eh
Thermal correction to Gibbs Free Energy 0.184685 Eh
Sum of electronic and zero-point Energies -814.692051 Eh
Sum of electronic and thermal Energies -814.676932 Eh
Sum of electronic and thermal Enthalpies -814.675988 Eh
Sum of electronic and thermal Free Energies -814.734780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6299 -0.1136 1.2674 8.7232

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1966 -99.8091 -94.0643 -3.7760 -4.1942 -6.1200

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