GENERAL INFO

Title: 000037835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 N 2 O 2
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: -644.960655358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1229 3.8458 -0.4889 4.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1914 -90.8885 -81.1645 -9.0991 1.4185 0.2587

JOB |

Energies

Energy Value Units
SCF Done: -644.960653545 Eh
Zero-point correction 0.163331 Eh
Thermal correction to Energy 0.173698 Eh
Thermal correction to Enthalpy 0.174643 Eh
Thermal correction to Gibbs Free Energy 0.127265 Eh
Sum of electronic and zero-point Energies -644.797323 Eh
Sum of electronic and thermal Energies -644.786955 Eh
Sum of electronic and thermal Enthalpies -644.786011 Eh
Sum of electronic and thermal Free Energies -644.833388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1522 -3.8360 0.4976 4.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2545 -90.9028 -81.1929 8.5240 -1.2494 0.3917

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