GENERAL INFO

Title: 000051919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 4
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: -1043.13778485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2335 2.0771 -4.3047 5.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3803 -126.1438 -126.9671 -30.2620 -12.9890 -6.1956

JOB |

Energies

Energy Value Units
SCF Done: -1043.13780191 Eh
Zero-point correction 0.258363 Eh
Thermal correction to Energy 0.277979 Eh
Thermal correction to Enthalpy 0.278923 Eh
Thermal correction to Gibbs Free Energy 0.205512 Eh
Sum of electronic and zero-point Energies -1042.879439 Eh
Sum of electronic and thermal Energies -1042.859823 Eh
Sum of electronic and thermal Enthalpies -1042.858879 Eh
Sum of electronic and thermal Free Energies -1042.932289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0479 -0.4419 4.8799 5.7705

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6455 -128.8320 -123.5406 32.9029 1.0925 -3.1744

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