GENERAL INFO

Title: 000182378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 O 6
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: -987.163488444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1111 -0.7413 2.8307 9.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5843 -105.0360 -112.4480 15.6274 -3.4751 -3.9160

JOB |

Energies

Energy Value Units
SCF Done: -987.163501188 Eh
Zero-point correction 0.250479 Eh
Thermal correction to Energy 0.268754 Eh
Thermal correction to Enthalpy 0.269699 Eh
Thermal correction to Gibbs Free Energy 0.202770 Eh
Sum of electronic and zero-point Energies -986.913022 Eh
Sum of electronic and thermal Energies -986.894747 Eh
Sum of electronic and thermal Enthalpies -986.893803 Eh
Sum of electronic and thermal Free Energies -986.960731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9483 -2.4869 -2.3052 9.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8808 -100.1487 -112.9297 -11.9018 -1.8584 2.0141

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