GENERAL INFO

Title: 000191810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 N 2 O 1
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: -607.843304647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3000 -3.3152 -1.7585 5.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6697 -77.4003 -84.3306 0.6919 -8.1550 3.5214

JOB |

Energies

Energy Value Units
SCF Done: -607.843315112 Eh
Zero-point correction 0.163726 Eh
Thermal correction to Energy 0.174043 Eh
Thermal correction to Enthalpy 0.174987 Eh
Thermal correction to Gibbs Free Energy 0.128007 Eh
Sum of electronic and zero-point Energies -607.679590 Eh
Sum of electronic and thermal Energies -607.669272 Eh
Sum of electronic and thermal Enthalpies -607.668328 Eh
Sum of electronic and thermal Free Energies -607.715308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3996 -3.2186 1.6904 5.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3469 -77.5604 -84.5832 -1.5116 -7.8204 -3.1387

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