GENERAL INFO

Title: 000146709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -814.386281050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8038 0.1433 -0.2153 2.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3922 -93.7619 -109.9326 18.7189 0.3399 1.0585

JOB |

Energies

Energy Value Units
SCF Done: -814.386282139 Eh
Zero-point correction 0.196783 Eh
Thermal correction to Energy 0.210194 Eh
Thermal correction to Enthalpy 0.211138 Eh
Thermal correction to Gibbs Free Energy 0.156478 Eh
Sum of electronic and zero-point Energies -814.189499 Eh
Sum of electronic and thermal Energies -814.176088 Eh
Sum of electronic and thermal Enthalpies -814.175144 Eh
Sum of electronic and thermal Free Energies -814.229804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8043 0.1057 -0.2306 2.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5324 -93.2436 -109.7886 18.3634 1.2576 1.8659

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