GENERAL INFO

Title: 000100522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 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: -936.083283561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2435 0.5850 0.3187 0.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8896 -89.2322 -92.4039 -2.2470 -2.0219 0.1954

JOB |

Energies

Energy Value Units
SCF Done: -936.083272465 Eh
Zero-point correction 0.105284 Eh
Thermal correction to Energy 0.120362 Eh
Thermal correction to Enthalpy 0.121306 Eh
Thermal correction to Gibbs Free Energy 0.059250 Eh
Sum of electronic and zero-point Energies -935.977989 Eh
Sum of electronic and thermal Energies -935.962911 Eh
Sum of electronic and thermal Enthalpies -935.961967 Eh
Sum of electronic and thermal Free Energies -936.024022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2017 -0.2730 -0.6228 0.7093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0181 -92.5594 -88.9497 -2.3939 -0.7710 0.1217

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