GENERAL INFO

Title: 000247487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O4
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: -834.447233654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9203 -1.8211 0.2705 7.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6771 -93.4184 -95.4059 4.8395 -3.3103 0.6147

JOB |

Energies

Energy Value Units
SCF Done: -834.447235422 Eh
Zero-point correction 0.196534 Eh
Thermal correction to Energy 0.211859 Eh
Thermal correction to Enthalpy 0.212803 Eh
Thermal correction to Gibbs Free Energy 0.152814 Eh
Sum of electronic and zero-point Energies -834.250702 Eh
Sum of electronic and thermal Energies -834.235377 Eh
Sum of electronic and thermal Enthalpies -834.234432 Eh
Sum of electronic and thermal Free Energies -834.294422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9840 -1.5593 -0.2711 7.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6177 -93.7616 -95.3795 -6.0701 -3.1445 -0.7395

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