GENERAL INFO

Title: 000053639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 3 O 3
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: -968.007004779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6277 -1.9677 1.3074 2.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0627 -101.0414 -127.2338 5.9497 7.7562 2.0082

JOB |

Energies

Energy Value Units
SCF Done: -968.007025830 Eh
Zero-point correction 0.256383 Eh
Thermal correction to Energy 0.273856 Eh
Thermal correction to Enthalpy 0.274801 Eh
Thermal correction to Gibbs Free Energy 0.211021 Eh
Sum of electronic and zero-point Energies -967.750643 Eh
Sum of electronic and thermal Energies -967.733169 Eh
Sum of electronic and thermal Enthalpies -967.732225 Eh
Sum of electronic and thermal Free Energies -967.796005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0854 -2.0277 -1.3617 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3890 -99.7097 -127.8508 -1.9666 6.5544 -3.2307

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