GENERAL INFO

Title: 000150115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 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: -627.312489840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4519 -0.7835 -0.5568 1.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8968 -70.5383 -93.1066 7.6882 -2.7904 3.1216

JOB |

Energies

Energy Value Units
SCF Done: -627.312489911 Eh
Zero-point correction 0.206465 Eh
Thermal correction to Energy 0.218315 Eh
Thermal correction to Enthalpy 0.219259 Eh
Thermal correction to Gibbs Free Energy 0.168825 Eh
Sum of electronic and zero-point Energies -627.106025 Eh
Sum of electronic and thermal Energies -627.094175 Eh
Sum of electronic and thermal Enthalpies -627.093231 Eh
Sum of electronic and thermal Free Energies -627.143665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4501 0.7953 -0.5414 1.0622

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6277 -70.8339 -93.2495 7.9013 2.7057 -3.0146

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