GENERAL INFO

Title: 000080469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 1
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: -571.060838088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1140 -0.6250 1.1788 2.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8262 -75.6625 -77.1926 11.8485 -1.9317 -2.5612

JOB |

Energies

Energy Value Units
SCF Done: -571.060842279 Eh
Zero-point correction 0.180741 Eh
Thermal correction to Energy 0.191456 Eh
Thermal correction to Enthalpy 0.192400 Eh
Thermal correction to Gibbs Free Energy 0.144579 Eh
Sum of electronic and zero-point Energies -570.880101 Eh
Sum of electronic and thermal Energies -570.869387 Eh
Sum of electronic and thermal Enthalpies -570.868442 Eh
Sum of electronic and thermal Free Energies -570.916263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1025 -0.7048 1.1542 2.4999

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7429 -76.3823 -77.2460 11.7359 -1.8476 -2.5591

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