GENERAL INFO

Title: 000081529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 3
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: -796.238178418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 -1.7449 -0.0031 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2356 -103.2357 -96.8839 -0.0084 -5.5789 -0.0218

JOB |

Energies

Energy Value Units
SCF Done: -796.238170182 Eh
Zero-point correction 0.176530 Eh
Thermal correction to Energy 0.190401 Eh
Thermal correction to Enthalpy 0.191346 Eh
Thermal correction to Gibbs Free Energy 0.133200 Eh
Sum of electronic and zero-point Energies -796.061640 Eh
Sum of electronic and thermal Energies -796.047769 Eh
Sum of electronic and thermal Enthalpies -796.046825 Eh
Sum of electronic and thermal Free Energies -796.104970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -1.7449 -0.0023 1.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0677 -103.2744 -97.0521 -0.0177 -5.7011 -0.0305

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