GENERAL INFO

Title: 000096565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 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: -890.044992225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8896 0.8201 5.1258 5.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5957 -108.1335 -96.9760 3.1493 12.2239 1.9766

JOB |

Energies

Energy Value Units
SCF Done: -890.044917108 Eh
Zero-point correction 0.229385 Eh
Thermal correction to Energy 0.245903 Eh
Thermal correction to Enthalpy 0.246847 Eh
Thermal correction to Gibbs Free Energy 0.184182 Eh
Sum of electronic and zero-point Energies -889.815532 Eh
Sum of electronic and thermal Energies -889.799014 Eh
Sum of electronic and thermal Enthalpies -889.798070 Eh
Sum of electronic and thermal Free Energies -889.860735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1008 -0.3639 5.1377 5.2668

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6037 -108.5596 -97.1004 2.1600 -12.5913 -0.5097

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