GENERAL INFO

Title: 000236030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4O4
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: -1021.07320546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0053 -10.0343 0.0053 10.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5310 -131.7264 -125.0353 0.0050 0.0655 0.0227

JOB |

Energies

Energy Value Units
SCF Done: -1021.07320546 Eh
Zero-point correction 0.241898 Eh
Thermal correction to Energy 0.258808 Eh
Thermal correction to Enthalpy 0.259752 Eh
Thermal correction to Gibbs Free Energy 0.195989 Eh
Sum of electronic and zero-point Energies -1020.831308 Eh
Sum of electronic and thermal Energies -1020.814397 Eh
Sum of electronic and thermal Enthalpies -1020.813453 Eh
Sum of electronic and thermal Free Energies -1020.877216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 -10.0343 -0.0053 10.0343

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5311 -130.7014 -125.0353 -0.0016 0.0655 -0.0196

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