GENERAL INFO

Title: 000147738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 5
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: -1081.55373607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1202 0.5382 0.4641 0.7207

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0109 -129.2619 -121.9142 8.9155 11.9573 12.3747

JOB |

Energies

Energy Value Units
SCF Done: -1081.55369756 Eh
Zero-point correction 0.281520 Eh
Thermal correction to Energy 0.302223 Eh
Thermal correction to Enthalpy 0.303167 Eh
Thermal correction to Gibbs Free Energy 0.232034 Eh
Sum of electronic and zero-point Energies -1081.272178 Eh
Sum of electronic and thermal Energies -1081.251475 Eh
Sum of electronic and thermal Enthalpies -1081.250531 Eh
Sum of electronic and thermal Free Energies -1081.321664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0678 -0.5606 -0.4472 0.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4934 -120.1108 -123.4916 -12.1154 -6.1928 15.4306

Report data Creative Commons License
This HTML file Creative Commons License