GENERAL INFO

Title: 000243546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147614
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: -890.899209056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5615 -1.5774 1.5900 5.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5233 -97.3653 -105.1837 0.1553 -3.2038 6.5287

JOB |

Energies

Energy Value Units
SCF Done: -890.899216734 Eh
Zero-point correction 0.230955 Eh
Thermal correction to Energy 0.249149 Eh
Thermal correction to Enthalpy 0.250093 Eh
Thermal correction to Gibbs Free Energy 0.182633 Eh
Sum of electronic and zero-point Energies -890.668262 Eh
Sum of electronic and thermal Energies -890.650068 Eh
Sum of electronic and thermal Enthalpies -890.649124 Eh
Sum of electronic and thermal Free Energies -890.716584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5707 -0.7590 -2.0830 5.9956

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1049 -94.5378 -107.7925 -0.9778 -2.4429 -3.6088

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