GENERAL INFO

Title: 000262516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N5O3
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: -1000.06284884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7720 -7.7633 -7.2316 11.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4035 -118.6357 -116.7825 10.2539 19.4672 -2.5124

JOB |

Energies

Energy Value Units
SCF Done: -1000.06289890 Eh
Zero-point correction 0.231762 Eh
Thermal correction to Energy 0.249232 Eh
Thermal correction to Enthalpy 0.250176 Eh
Thermal correction to Gibbs Free Energy 0.183564 Eh
Sum of electronic and zero-point Energies -999.831137 Eh
Sum of electronic and thermal Energies -999.813667 Eh
Sum of electronic and thermal Enthalpies -999.812723 Eh
Sum of electronic and thermal Free Energies -999.879335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7766 9.5464 4.6258 11.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.0259 -119.9712 -117.7223 -14.7534 -19.7116 -2.6718

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