GENERAL INFO

Title: 000130948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75417
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: -646.167143627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5042 8.7259 -0.5507 8.8717

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6220 -77.3230 -84.6869 -9.1883 -7.9211 2.8363

JOB |

Energies

Energy Value Units
SCF Done: -646.167140015 Eh
Zero-point correction 0.184529 Eh
Thermal correction to Energy 0.197170 Eh
Thermal correction to Enthalpy 0.198114 Eh
Thermal correction to Gibbs Free Energy 0.145066 Eh
Sum of electronic and zero-point Energies -645.982611 Eh
Sum of electronic and thermal Energies -645.969970 Eh
Sum of electronic and thermal Enthalpies -645.969026 Eh
Sum of electronic and thermal Free Energies -646.022074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9786 8.8121 -0.3065 8.8716

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3986 -78.4485 -84.9658 -10.1660 -8.0037 2.2375

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