GENERAL INFO

Title: 000169748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 7 O 2
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: -1073.69225201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4521 3.5644 0.4584 6.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6261 -132.9445 -129.1417 13.5537 -12.2752 -0.8643

JOB |

Energies

Energy Value Units
SCF Done: -1073.69226151 Eh
Zero-point correction 0.268458 Eh
Thermal correction to Energy 0.288129 Eh
Thermal correction to Enthalpy 0.289074 Eh
Thermal correction to Gibbs Free Energy 0.217218 Eh
Sum of electronic and zero-point Energies -1073.423804 Eh
Sum of electronic and thermal Energies -1073.404132 Eh
Sum of electronic and thermal Enthalpies -1073.403188 Eh
Sum of electronic and thermal Free Energies -1073.475043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5347 2.6696 2.2091 6.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4718 -131.8208 -131.0531 18.1568 -3.3651 -2.3042

Report data Creative Commons License
This HTML file Creative Commons License