GENERAL INFO

Title: 000157749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -646.179939884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1256 -2.4102 -0.0170 3.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5180 -77.4821 -83.3947 -2.2545 0.3794 -4.7052

JOB |

Energies

Energy Value Units
SCF Done: -646.179950910 Eh
Zero-point correction 0.184193 Eh
Thermal correction to Energy 0.196222 Eh
Thermal correction to Enthalpy 0.197166 Eh
Thermal correction to Gibbs Free Energy 0.144602 Eh
Sum of electronic and zero-point Energies -645.995758 Eh
Sum of electronic and thermal Energies -645.983729 Eh
Sum of electronic and thermal Enthalpies -645.982785 Eh
Sum of electronic and thermal Free Energies -646.035349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1931 -1.1172 -2.0662 3.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0419 -78.1425 -83.1777 -1.1435 -0.9162 4.8417

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