GENERAL INFO

Title: 000125549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1001.56377981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1741 8.3477 2.7922 14.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6131 -120.8332 -111.0677 -35.7541 12.0889 2.7463

JOB |

Energies

Energy Value Units
SCF Done: -1001.56373451 Eh
Zero-point correction 0.271912 Eh
Thermal correction to Energy 0.290325 Eh
Thermal correction to Enthalpy 0.291269 Eh
Thermal correction to Gibbs Free Energy 0.225472 Eh
Sum of electronic and zero-point Energies -1001.291823 Eh
Sum of electronic and thermal Energies -1001.273409 Eh
Sum of electronic and thermal Enthalpies -1001.272465 Eh
Sum of electronic and thermal Free Energies -1001.338263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4248 8.3509 -1.4340 14.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2915 -117.3204 -110.6192 33.7417 19.0163 -2.3154

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