GENERAL INFO

Title: 000293832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O5
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: -1041.16607469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1597 1.3801 -2.9065 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8606 -120.4096 -128.4505 11.6185 -9.3818 1.9548

JOB |

Energies

Energy Value Units
SCF Done: -1041.16607822 Eh
Zero-point correction 0.232662 Eh
Thermal correction to Energy 0.250537 Eh
Thermal correction to Enthalpy 0.251481 Eh
Thermal correction to Gibbs Free Energy 0.184514 Eh
Sum of electronic and zero-point Energies -1040.933417 Eh
Sum of electronic and thermal Energies -1040.915542 Eh
Sum of electronic and thermal Enthalpies -1040.914597 Eh
Sum of electronic and thermal Free Energies -1040.981564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2494 2.9125 1.2142 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1146 -128.7333 -121.6299 9.8409 11.8223 -2.5948

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