GENERAL INFO

Title: 000096100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 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: -1019.93315447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4450 -0.9545 0.1667 8.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7258 -111.3738 -122.7681 4.1502 0.4512 0.2187

JOB |

Energies

Energy Value Units
SCF Done: -1019.93315776 Eh
Zero-point correction 0.218893 Eh
Thermal correction to Energy 0.236633 Eh
Thermal correction to Enthalpy 0.237577 Eh
Thermal correction to Gibbs Free Energy 0.170403 Eh
Sum of electronic and zero-point Energies -1019.714265 Eh
Sum of electronic and thermal Energies -1019.696525 Eh
Sum of electronic and thermal Enthalpies -1019.695581 Eh
Sum of electronic and thermal Free Energies -1019.762755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4129 1.2153 -0.0049 8.5002

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1901 -111.0556 -122.7720 3.2291 0.0962 -0.0492

Report data Creative Commons License
This HTML file Creative Commons License