GENERAL INFO

Title: 000000116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5298
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: -817.488587666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3661 -2.7727 -1.3679 4.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7170 -85.4349 -89.5963 0.8329 2.0620 -1.2054

JOB |

Energies

Energy Value Units
SCF Done: -817.488570351 Eh
Zero-point correction 0.199740 Eh
Thermal correction to Energy 0.215602 Eh
Thermal correction to Enthalpy 0.216546 Eh
Thermal correction to Gibbs Free Energy 0.154741 Eh
Sum of electronic and zero-point Energies -817.288831 Eh
Sum of electronic and thermal Energies -817.272969 Eh
Sum of electronic and thermal Enthalpies -817.272024 Eh
Sum of electronic and thermal Free Energies -817.333829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6657 3.6070 -0.8819 4.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7393 -87.4503 -88.9089 2.2757 -1.5989 2.5668

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