GENERAL INFO

Title: 000095902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 3
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: -985.208869574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1514 1.2106 -0.4029 11.2242

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2652 -111.4752 -125.3933 -4.7691 0.0583 -0.6335

JOB |

Energies

Energy Value Units
SCF Done: -985.208870175 Eh
Zero-point correction 0.264584 Eh
Thermal correction to Energy 0.283554 Eh
Thermal correction to Enthalpy 0.284498 Eh
Thermal correction to Gibbs Free Energy 0.214825 Eh
Sum of electronic and zero-point Energies -984.944286 Eh
Sum of electronic and thermal Energies -984.925316 Eh
Sum of electronic and thermal Enthalpies -984.924372 Eh
Sum of electronic and thermal Free Energies -984.994045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2035 -0.6843 0.0035 11.2244

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1215 -112.0755 -125.4389 5.9284 -0.0528 -0.0045

Report data Creative Commons License
This HTML file Creative Commons License