GENERAL INFO

Title: 000077748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 4 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: -1136.45388585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1455 1.3977 0.2763 3.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6654 -141.3668 -144.2302 7.0582 -4.7666 -11.6981

JOB |

Energies

Energy Value Units
SCF Done: -1136.45387336 Eh
Zero-point correction 0.277743 Eh
Thermal correction to Energy 0.299371 Eh
Thermal correction to Enthalpy 0.300315 Eh
Thermal correction to Gibbs Free Energy 0.224815 Eh
Sum of electronic and zero-point Energies -1136.176131 Eh
Sum of electronic and thermal Energies -1136.154502 Eh
Sum of electronic and thermal Enthalpies -1136.153558 Eh
Sum of electronic and thermal Free Energies -1136.229059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2957 -1.0282 -0.0667 3.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9300 -144.6918 -140.8962 2.1505 9.2027 11.2995

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