GENERAL INFO

Title: 000140622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 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: -817.519559947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7807 -0.3661 0.0012 1.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0726 -80.6745 -91.4974 -14.2576 0.0066 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -817.519559883 Eh
Zero-point correction 0.199366 Eh
Thermal correction to Energy 0.215900 Eh
Thermal correction to Enthalpy 0.216844 Eh
Thermal correction to Gibbs Free Energy 0.153933 Eh
Sum of electronic and zero-point Energies -817.320194 Eh
Sum of electronic and thermal Energies -817.303660 Eh
Sum of electronic and thermal Enthalpies -817.302716 Eh
Sum of electronic and thermal Free Energies -817.365627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8146 -0.1158 0.0015 1.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0047 -76.7883 -91.4977 -13.8001 0.0072 0.0028

Report data Creative Commons License
This HTML file Creative Commons License