GENERAL INFO

Title: 000124760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 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: -815.677097494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5522 1.6232 -0.0023 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3240 -90.8457 -108.8282 18.7836 -0.0075 0.0087

JOB |

Energies

Energy Value Units
SCF Done: -815.677106857 Eh
Zero-point correction 0.219346 Eh
Thermal correction to Energy 0.233561 Eh
Thermal correction to Enthalpy 0.234505 Eh
Thermal correction to Gibbs Free Energy 0.177142 Eh
Sum of electronic and zero-point Energies -815.457761 Eh
Sum of electronic and thermal Energies -815.443546 Eh
Sum of electronic and thermal Enthalpies -815.442602 Eh
Sum of electronic and thermal Free Energies -815.499965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5310 -1.6688 0.0023 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5366 -91.3553 -108.8283 -18.4647 0.0056 0.0081

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