GENERAL INFO

Title: 000097857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62376
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: -645.022758084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7545 2.1977 -0.0013 2.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0259 -77.0351 -75.2174 -0.3331 -0.0018 0.0135

JOB |

Energies

Energy Value Units
SCF Done: -645.022757338 Eh
Zero-point correction 0.162506 Eh
Thermal correction to Energy 0.173097 Eh
Thermal correction to Enthalpy 0.174041 Eh
Thermal correction to Gibbs Free Energy 0.125392 Eh
Sum of electronic and zero-point Energies -644.860252 Eh
Sum of electronic and thermal Energies -644.849661 Eh
Sum of electronic and thermal Enthalpies -644.848716 Eh
Sum of electronic and thermal Free Energies -644.897365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7401 -2.2092 0.0056 2.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8053 -76.9570 -75.2175 0.4132 0.0032 0.0166

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