GENERAL INFO

Title: 000033670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1174.57898280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5288 2.7198 -0.3080 3.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6703 -161.5198 -140.1630 19.7105 2.5548 7.0072

JOB |

Energies

Energy Value Units
SCF Done: -1174.57909180 Eh
Zero-point correction 0.287590 Eh
Thermal correction to Energy 0.308795 Eh
Thermal correction to Enthalpy 0.309739 Eh
Thermal correction to Gibbs Free Energy 0.236014 Eh
Sum of electronic and zero-point Energies -1174.291502 Eh
Sum of electronic and thermal Energies -1174.270297 Eh
Sum of electronic and thermal Enthalpies -1174.269353 Eh
Sum of electronic and thermal Free Energies -1174.343078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7823 -2.4573 -0.3310 3.7268

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1142 -156.5494 -140.8366 22.2212 -0.7935 -7.3433

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