GENERAL INFO

Title: 000096771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 N 3 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: -1043.54764988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9930 4.7560 -1.4117 7.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7090 -107.2321 -127.3101 4.4882 1.4762 6.9887

JOB |

Energies

Energy Value Units
SCF Done: -1043.54761879 Eh
Zero-point correction 0.276775 Eh
Thermal correction to Energy 0.296386 Eh
Thermal correction to Enthalpy 0.297330 Eh
Thermal correction to Gibbs Free Energy 0.226525 Eh
Sum of electronic and zero-point Energies -1043.270844 Eh
Sum of electronic and thermal Energies -1043.251233 Eh
Sum of electronic and thermal Enthalpies -1043.250289 Eh
Sum of electronic and thermal Free Energies -1043.321094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3856 -6.0232 -1.3411 7.0384

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7195 -112.0234 -127.4594 7.7543 -3.4422 -6.6551

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