GENERAL INFO

Title: 000267819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O4
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: -890.978567528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2552 2.3369 -1.5870 7.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5425 -95.9448 -104.7405 -2.6130 -7.7698 6.3046

JOB |

Energies

Energy Value Units
SCF Done: -890.978549278 Eh
Zero-point correction 0.238364 Eh
Thermal correction to Energy 0.254043 Eh
Thermal correction to Enthalpy 0.254988 Eh
Thermal correction to Gibbs Free Energy 0.193984 Eh
Sum of electronic and zero-point Energies -890.740185 Eh
Sum of electronic and thermal Energies -890.724506 Eh
Sum of electronic and thermal Enthalpies -890.723562 Eh
Sum of electronic and thermal Free Energies -890.784565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2654 -2.6086 -1.0146 7.7859

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6868 -96.9790 -102.8234 -0.9714 8.3035 -7.2147

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