GENERAL INFO

Title: 000185299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 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: -924.294047740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8981 3.5216 -0.5987 8.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5440 -112.3164 -107.8659 24.3054 -14.9098 -7.2747

JOB |

Energies

Energy Value Units
SCF Done: -924.294056580 Eh
Zero-point correction 0.237773 Eh
Thermal correction to Energy 0.254610 Eh
Thermal correction to Enthalpy 0.255554 Eh
Thermal correction to Gibbs Free Energy 0.193336 Eh
Sum of electronic and zero-point Energies -924.056283 Eh
Sum of electronic and thermal Energies -924.039447 Eh
Sum of electronic and thermal Enthalpies -924.038502 Eh
Sum of electronic and thermal Free Energies -924.100721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0072 3.3156 0.1444 8.6677

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9232 -107.2956 -111.0202 26.6018 -9.1222 -7.9279

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