GENERAL INFO

Title: 000267839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O4
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: -835.636969152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9371 -4.1240 -1.6660 6.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9170 -88.4750 -104.5607 0.8816 7.3629 9.7880

JOB |

Energies

Energy Value Units
SCF Done: -835.636984162 Eh
Zero-point correction 0.214630 Eh
Thermal correction to Energy 0.231809 Eh
Thermal correction to Enthalpy 0.232753 Eh
Thermal correction to Gibbs Free Energy 0.168639 Eh
Sum of electronic and zero-point Energies -835.422354 Eh
Sum of electronic and thermal Energies -835.405175 Eh
Sum of electronic and thermal Enthalpies -835.404231 Eh
Sum of electronic and thermal Free Energies -835.468345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0495 4.0217 -1.5768 6.6451

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5367 -88.8612 -104.7303 0.4126 -7.5178 -9.3990

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