GENERAL INFO

Title: 000132123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 5 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: -1152.65032562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7441 12.4985 -5.7427 15.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.2578 -162.1789 -130.7802 51.6203 2.5612 1.0291

JOB |

Energies

Energy Value Units
SCF Done: -1152.65033771 Eh
Zero-point correction 0.272036 Eh
Thermal correction to Energy 0.292254 Eh
Thermal correction to Enthalpy 0.293198 Eh
Thermal correction to Gibbs Free Energy 0.219782 Eh
Sum of electronic and zero-point Energies -1152.378302 Eh
Sum of electronic and thermal Energies -1152.358084 Eh
Sum of electronic and thermal Enthalpies -1152.357140 Eh
Sum of electronic and thermal Free Energies -1152.430556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3733 -11.9394 -2.0659 15.3191

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7728 -137.6978 -140.2141 -30.6193 -33.5405 -8.9129

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