GENERAL INFO

Title: 000136248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -964.961930791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9335 4.5492 0.6917 5.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8117 -105.5926 -106.3068 -5.1322 1.3872 -4.5300

JOB |

Energies

Energy Value Units
SCF Done: -964.961914786 Eh
Zero-point correction 0.217182 Eh
Thermal correction to Energy 0.234812 Eh
Thermal correction to Enthalpy 0.235756 Eh
Thermal correction to Gibbs Free Energy 0.169077 Eh
Sum of electronic and zero-point Energies -964.744733 Eh
Sum of electronic and thermal Energies -964.727103 Eh
Sum of electronic and thermal Enthalpies -964.726158 Eh
Sum of electronic and thermal Free Energies -964.792838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5831 4.7543 0.7085 5.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4784 -105.1748 -106.1057 -3.9142 1.7324 -3.9720

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