GENERAL INFO

Title: 000064077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38251
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: -815.627938041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2992 -4.7031 0.0525 4.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4728 -120.2060 -106.1503 16.7269 -0.0667 0.3791

JOB |

Energies

Energy Value Units
SCF Done: -815.627944974 Eh
Zero-point correction 0.216610 Eh
Thermal correction to Energy 0.231336 Eh
Thermal correction to Enthalpy 0.232281 Eh
Thermal correction to Gibbs Free Energy 0.173777 Eh
Sum of electronic and zero-point Energies -815.411335 Eh
Sum of electronic and thermal Energies -815.396609 Eh
Sum of electronic and thermal Enthalpies -815.395664 Eh
Sum of electronic and thermal Free Energies -815.454168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3702 -4.6982 0.0299 4.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9674 -120.8673 -106.1429 -16.0357 0.1025 -0.0611

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