GENERAL INFO

Title: 000248976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.176618755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3327 -1.1833 -0.0127 2.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5509 -93.0510 -79.9313 1.6964 0.0231 -0.1404

JOB |

Energies

Energy Value Units
SCF Done: -646.176620783 Eh
Zero-point correction 0.183488 Eh
Thermal correction to Energy 0.196007 Eh
Thermal correction to Enthalpy 0.196951 Eh
Thermal correction to Gibbs Free Energy 0.144604 Eh
Sum of electronic and zero-point Energies -645.993133 Eh
Sum of electronic and thermal Energies -645.980614 Eh
Sum of electronic and thermal Enthalpies -645.979670 Eh
Sum of electronic and thermal Free Energies -646.032017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3199 -1.2083 -0.0002 2.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9006 -93.2004 -79.9299 -1.3084 -0.0036 -0.0142

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