GENERAL INFO

Title: 000253693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O3
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: -720.127299987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9840 -1.7045 0.9480 2.7822

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4026 -93.5112 -86.6647 -13.1700 -0.7833 -0.0218

JOB |

Energies

Energy Value Units
SCF Done: -720.127368787 Eh
Zero-point correction 0.166208 Eh
Thermal correction to Energy 0.179085 Eh
Thermal correction to Enthalpy 0.180029 Eh
Thermal correction to Gibbs Free Energy 0.126318 Eh
Sum of electronic and zero-point Energies -719.961160 Eh
Sum of electronic and thermal Energies -719.948284 Eh
Sum of electronic and thermal Enthalpies -719.947340 Eh
Sum of electronic and thermal Free Energies -720.001051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1139 -1.7192 0.5632 2.7823

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2666 -91.4207 -87.1842 -14.3969 -1.7844 -1.4937

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