GENERAL INFO

Title: 000094999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -608.114074507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6139 7.9780 1.4583 8.1334

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2081 -93.6776 -77.3775 -3.8418 -1.3938 -4.2976

JOB |

Energies

Energy Value Units
SCF Done: -608.114093624 Eh
Zero-point correction 0.175960 Eh
Thermal correction to Energy 0.189190 Eh
Thermal correction to Enthalpy 0.190134 Eh
Thermal correction to Gibbs Free Energy 0.135584 Eh
Sum of electronic and zero-point Energies -607.938134 Eh
Sum of electronic and thermal Energies -607.924904 Eh
Sum of electronic and thermal Enthalpies -607.923960 Eh
Sum of electronic and thermal Free Energies -607.978510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0398 -7.8732 0.0256 8.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5345 -90.2383 -76.4185 -14.7534 -0.0436 -0.0156

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