GENERAL INFO

Title: 000134280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -987.062318981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5504 0.2758 1.4501 3.8450

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9394 -106.3043 -120.9434 1.0033 6.9264 -8.7740

JOB |

Energies

Energy Value Units
SCF Done: -987.062360463 Eh
Zero-point correction 0.237591 Eh
Thermal correction to Energy 0.255353 Eh
Thermal correction to Enthalpy 0.256297 Eh
Thermal correction to Gibbs Free Energy 0.187604 Eh
Sum of electronic and zero-point Energies -986.824770 Eh
Sum of electronic and thermal Energies -986.807007 Eh
Sum of electronic and thermal Enthalpies -986.806063 Eh
Sum of electronic and thermal Free Energies -986.874757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5791 0.1827 -1.3944 3.8454

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9571 -102.9714 -124.8640 0.1581 -6.4854 -4.1138

Report data Creative Commons License
This HTML file Creative Commons License