GENERAL INFO

Title: 000017513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 5
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: -945.342782028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3648 1.9516 -0.1627 7.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0127 -112.4080 -107.6862 22.3238 2.3923 -1.7994

JOB |

Energies

Energy Value Units
SCF Done: -945.342859297 Eh
Zero-point correction 0.247413 Eh
Thermal correction to Energy 0.264981 Eh
Thermal correction to Enthalpy 0.265925 Eh
Thermal correction to Gibbs Free Energy 0.201489 Eh
Sum of electronic and zero-point Energies -945.095446 Eh
Sum of electronic and thermal Energies -945.077879 Eh
Sum of electronic and thermal Enthalpies -945.076934 Eh
Sum of electronic and thermal Free Energies -945.141370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4486 -1.6018 0.1545 7.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9888 -114.4350 -107.4805 21.1317 -3.2569 1.0691

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