GENERAL INFO

Title: 000099555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1059.09886490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1776 -3.2218 -1.5642 12.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5370 -134.8618 -119.1010 8.7773 -12.9368 -2.0669

JOB |

Energies

Energy Value Units
SCF Done: -1059.09886494 Eh
Zero-point correction 0.245794 Eh
Thermal correction to Energy 0.264814 Eh
Thermal correction to Enthalpy 0.265758 Eh
Thermal correction to Gibbs Free Energy 0.194830 Eh
Sum of electronic and zero-point Energies -1058.853071 Eh
Sum of electronic and thermal Energies -1058.834051 Eh
Sum of electronic and thermal Enthalpies -1058.833107 Eh
Sum of electronic and thermal Free Energies -1058.904035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1415 -3.4107 -1.4403 12.6935

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8645 -135.1215 -119.3833 9.3478 -13.0242 -1.7879

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