GENERAL INFO

Title: 000021126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 3 O 8
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: -920.152380840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9440 -0.4537 -0.0649 3.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8537 -95.8975 -91.4098 3.7095 0.8565 -0.2482

JOB |

Energies

Energy Value Units
SCF Done: -920.152371611 Eh
Zero-point correction 0.117547 Eh
Thermal correction to Energy 0.132835 Eh
Thermal correction to Enthalpy 0.133779 Eh
Thermal correction to Gibbs Free Energy 0.071463 Eh
Sum of electronic and zero-point Energies -920.034825 Eh
Sum of electronic and thermal Energies -920.019536 Eh
Sum of electronic and thermal Enthalpies -920.018592 Eh
Sum of electronic and thermal Free Energies -920.080909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9564 -0.3222 -0.0986 3.9707

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7930 -96.1398 -91.4463 -3.3078 0.5030 0.2443

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