GENERAL INFO

Title: 000247258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N4O4
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: -1097.16878035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2551 -0.3559 0.0024 10.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6660 -139.3346 -133.1105 -0.5213 0.0006 -0.0104

JOB |

Energies

Energy Value Units
SCF Done: -1097.16877264 Eh
Zero-point correction 0.252996 Eh
Thermal correction to Energy 0.271872 Eh
Thermal correction to Enthalpy 0.272816 Eh
Thermal correction to Gibbs Free Energy 0.203529 Eh
Sum of electronic and zero-point Energies -1096.915777 Eh
Sum of electronic and thermal Energies -1096.896901 Eh
Sum of electronic and thermal Enthalpies -1096.895956 Eh
Sum of electronic and thermal Free Energies -1096.965244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2491 -0.5000 -0.0015 10.2613

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8185 -139.2843 -133.1104 0.7740 -0.0018 0.0056

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