GENERAL INFO

Title: 000263780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O5
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: -872.850935470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5708 2.1785 -1.9216 2.9604

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1457 -108.1512 -93.2040 -16.9279 13.9294 -1.2341

JOB |

Energies

Energy Value Units
SCF Done: -872.850912677 Eh
Zero-point correction 0.216335 Eh
Thermal correction to Energy 0.233764 Eh
Thermal correction to Enthalpy 0.234708 Eh
Thermal correction to Gibbs Free Energy 0.171505 Eh
Sum of electronic and zero-point Energies -872.634577 Eh
Sum of electronic and thermal Energies -872.617149 Eh
Sum of electronic and thermal Enthalpies -872.616204 Eh
Sum of electronic and thermal Free Energies -872.679407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3843 2.6716 -1.2161 2.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9726 -103.5728 -95.0368 -20.2924 7.9644 -5.8349

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