GENERAL INFO

Title: 000058046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -950.053193814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6263 1.7977 -3.3326 5.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9384 -95.2759 -120.1353 -5.4674 -6.5204 -1.1271

JOB |

Energies

Energy Value Units
SCF Done: -950.053212365 Eh
Zero-point correction 0.247844 Eh
Thermal correction to Energy 0.266768 Eh
Thermal correction to Enthalpy 0.267712 Eh
Thermal correction to Gibbs Free Energy 0.200035 Eh
Sum of electronic and zero-point Energies -949.805368 Eh
Sum of electronic and thermal Energies -949.786445 Eh
Sum of electronic and thermal Enthalpies -949.785501 Eh
Sum of electronic and thermal Free Energies -949.853178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6102 -2.2615 3.0556 5.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9252 -95.6650 -120.2632 4.2902 7.3228 2.6527

Report data Creative Commons License
This HTML file Creative Commons License