GENERAL INFO

Title: 000296618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO5
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: -817.509593692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5219 -0.9796 -4.2957 4.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6008 -94.3515 -101.5281 6.0640 6.0510 0.5939

JOB |

Energies

Energy Value Units
SCF Done: -817.509589812 Eh
Zero-point correction 0.200010 Eh
Thermal correction to Energy 0.216493 Eh
Thermal correction to Enthalpy 0.217437 Eh
Thermal correction to Gibbs Free Energy 0.153111 Eh
Sum of electronic and zero-point Energies -817.309580 Eh
Sum of electronic and thermal Energies -817.293097 Eh
Sum of electronic and thermal Enthalpies -817.292153 Eh
Sum of electronic and thermal Free Energies -817.356479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5551 -3.9481 -1.9469 4.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3424 -101.5016 -94.4367 -2.9509 -8.3418 -1.9354

Report data Creative Commons License
This HTML file Creative Commons License