GENERAL INFO

Title: 000198877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -607.189479337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8326 0.2685 1.1284 4.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5671 -57.3576 -68.6979 0.0298 1.1232 -1.3074

JOB |

Energies

Energy Value Units
SCF Done: -607.189468279 Eh
Zero-point correction 0.166132 Eh
Thermal correction to Energy 0.177522 Eh
Thermal correction to Enthalpy 0.178466 Eh
Thermal correction to Gibbs Free Energy 0.128437 Eh
Sum of electronic and zero-point Energies -607.023337 Eh
Sum of electronic and thermal Energies -607.011946 Eh
Sum of electronic and thermal Enthalpies -607.011002 Eh
Sum of electronic and thermal Free Energies -607.061031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1084 -0.4784 0.9409 4.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1147 -57.3543 -68.7460 -0.0495 -1.2132 1.3858

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