GENERAL INFO

Title: 000291433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N4O5
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: -1173.47049992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5629 0.8731 1.8174 10.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5327 -150.3640 -135.8019 -2.7020 2.4144 -4.5373

JOB |

Energies

Energy Value Units
SCF Done: -1173.47054871 Eh
Zero-point correction 0.277422 Eh
Thermal correction to Energy 0.298985 Eh
Thermal correction to Enthalpy 0.299929 Eh
Thermal correction to Gibbs Free Energy 0.223689 Eh
Sum of electronic and zero-point Energies -1173.193126 Eh
Sum of electronic and thermal Energies -1173.171563 Eh
Sum of electronic and thermal Enthalpies -1173.170619 Eh
Sum of electronic and thermal Free Energies -1173.246859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7031 -0.8338 0.6326 10.7541

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7221 -148.4223 -136.9448 -3.7474 2.8398 6.4524

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