GENERAL INFO

Title: 000158379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -1021.44406364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1896 -3.6641 1.6990 6.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4438 -121.8081 -118.4167 9.4077 2.6712 -0.9287

JOB |

Energies

Energy Value Units
SCF Done: -1021.44406024 Eh
Zero-point correction 0.260157 Eh
Thermal correction to Energy 0.277843 Eh
Thermal correction to Enthalpy 0.278787 Eh
Thermal correction to Gibbs Free Energy 0.214537 Eh
Sum of electronic and zero-point Energies -1021.183904 Eh
Sum of electronic and thermal Energies -1021.166217 Eh
Sum of electronic and thermal Enthalpies -1021.165273 Eh
Sum of electronic and thermal Free Energies -1021.229523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3320 3.5807 1.4114 6.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9337 -122.2497 -118.2559 9.9924 -2.6805 0.6284

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