GENERAL INFO

Title: 000003864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -849.259572732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5219 -1.6677 1.0324 3.1949

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0612 -88.9576 -95.4464 -14.8019 -5.5760 -3.0559

JOB |

Energies

Energy Value Units
SCF Done: -849.259517641 Eh
Zero-point correction 0.244237 Eh
Thermal correction to Energy 0.262799 Eh
Thermal correction to Enthalpy 0.263743 Eh
Thermal correction to Gibbs Free Energy 0.193297 Eh
Sum of electronic and zero-point Energies -849.015281 Eh
Sum of electronic and thermal Energies -848.996719 Eh
Sum of electronic and thermal Enthalpies -848.995775 Eh
Sum of electronic and thermal Free Energies -849.066221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6641 -1.5337 -0.8718 3.1953

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0645 -86.9458 -96.0580 12.3772 -7.2667 2.4427

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