GENERAL INFO

Title: 000258755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3
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: -627.251038372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8944 4.5228 -0.0016 4.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0269 -78.8818 -94.6243 8.7050 -0.0017 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -627.251039290 Eh
Zero-point correction 0.203445 Eh
Thermal correction to Energy 0.215722 Eh
Thermal correction to Enthalpy 0.216666 Eh
Thermal correction to Gibbs Free Energy 0.163415 Eh
Sum of electronic and zero-point Energies -627.047594 Eh
Sum of electronic and thermal Energies -627.035318 Eh
Sum of electronic and thermal Enthalpies -627.034374 Eh
Sum of electronic and thermal Free Energies -627.087624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8822 -4.5252 0.0016 4.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0038 -79.1505 -94.6244 -8.7789 0.0017 -0.0026

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