GENERAL INFO

Title: 000255833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O5
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: -986.934207596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1873 -3.3038 0.8391 4.0501

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1758 -146.9639 -115.6051 19.4391 -7.0403 6.9604

JOB |

Energies

Energy Value Units
SCF Done: -986.934219431 Eh
Zero-point correction 0.235098 Eh
Thermal correction to Energy 0.252338 Eh
Thermal correction to Enthalpy 0.253282 Eh
Thermal correction to Gibbs Free Energy 0.188342 Eh
Sum of electronic and zero-point Energies -986.699121 Eh
Sum of electronic and thermal Energies -986.681882 Eh
Sum of electronic and thermal Enthalpies -986.680937 Eh
Sum of electronic and thermal Free Energies -986.745877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7777 3.6304 0.2451 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6412 -141.7709 -114.2862 -27.7494 -0.9373 -0.6734

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