GENERAL INFO

Title: 000259230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160385
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: -834.490979378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7759 -7.8288 -0.0018 9.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7534 -88.2942 -98.7332 -13.7367 -0.0095 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -834.490981926 Eh
Zero-point correction 0.198299 Eh
Thermal correction to Energy 0.213371 Eh
Thermal correction to Enthalpy 0.214315 Eh
Thermal correction to Gibbs Free Energy 0.154052 Eh
Sum of electronic and zero-point Energies -834.292683 Eh
Sum of electronic and thermal Energies -834.277611 Eh
Sum of electronic and thermal Enthalpies -834.276667 Eh
Sum of electronic and thermal Free Energies -834.336930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6981 7.8856 -0.0018 9.7288

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8228 -87.8081 -98.7332 -14.5118 0.0093 0.0031

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