GENERAL INFO

Title: 000067061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -720.133363041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 0.5901 -0.0021 1.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3466 -95.9145 -87.0917 8.7552 0.0373 0.5625

JOB |

Energies

Energy Value Units
SCF Done: -720.133359280 Eh
Zero-point correction 0.165174 Eh
Thermal correction to Energy 0.177564 Eh
Thermal correction to Enthalpy 0.178508 Eh
Thermal correction to Gibbs Free Energy 0.125301 Eh
Sum of electronic and zero-point Energies -719.968186 Eh
Sum of electronic and thermal Energies -719.955796 Eh
Sum of electronic and thermal Enthalpies -719.954852 Eh
Sum of electronic and thermal Free Energies -720.008058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9851 0.5962 -0.0051 1.1514

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6330 -95.8473 -87.0682 -8.8920 -0.0175 -0.0942

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