GENERAL INFO

Title: 000154200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 O 4
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: -834.475955023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9801 4.7977 1.6349 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0820 -99.5284 -100.1243 3.2529 -7.5245 -2.5111

JOB |

Energies

Energy Value Units
SCF Done: -834.475938995 Eh
Zero-point correction 0.196151 Eh
Thermal correction to Energy 0.211329 Eh
Thermal correction to Enthalpy 0.212273 Eh
Thermal correction to Gibbs Free Energy 0.151959 Eh
Sum of electronic and zero-point Energies -834.279788 Eh
Sum of electronic and thermal Energies -834.264610 Eh
Sum of electronic and thermal Enthalpies -834.263666 Eh
Sum of electronic and thermal Free Energies -834.323980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1467 4.6451 -1.7589 5.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8293 -98.7328 -100.5159 -4.0367 -7.0102 2.7176

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