GENERAL INFO

Title: 000078251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53240
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: -646.192472567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7255 -1.8812 -0.0042 2.5527

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2646 -75.7940 -83.7412 5.7585 0.0008 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -646.192465813 Eh
Zero-point correction 0.184929 Eh
Thermal correction to Energy 0.197160 Eh
Thermal correction to Enthalpy 0.198104 Eh
Thermal correction to Gibbs Free Energy 0.145309 Eh
Sum of electronic and zero-point Energies -646.007537 Eh
Sum of electronic and thermal Energies -645.995306 Eh
Sum of electronic and thermal Enthalpies -645.994362 Eh
Sum of electronic and thermal Free Energies -646.047157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7457 1.8623 0.0042 2.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5666 -76.0259 -83.7412 -5.8444 0.0003 0.0055

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