GENERAL INFO

Title: 000272446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O7
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: -1116.30854769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5491 5.4918 -2.0015 9.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1501 -129.7374 -118.8325 -18.3625 5.9635 11.0679

JOB |

Energies

Energy Value Units
SCF Done: -1116.30852534 Eh
Zero-point correction 0.246316 Eh
Thermal correction to Energy 0.266972 Eh
Thermal correction to Enthalpy 0.267916 Eh
Thermal correction to Gibbs Free Energy 0.194564 Eh
Sum of electronic and zero-point Energies -1116.062209 Eh
Sum of electronic and thermal Energies -1116.041553 Eh
Sum of electronic and thermal Enthalpies -1116.040609 Eh
Sum of electronic and thermal Free Energies -1116.113961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0690 6.0446 2.1552 9.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9027 -127.6217 -118.3928 15.9092 5.2636 -10.2045

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