GENERAL INFO

Title: 000021779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 7
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: -846.098980472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9437 2.0654 -0.3748 3.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0933 -89.1204 -108.5463 3.9091 3.7360 6.9544

JOB |

Energies

Energy Value Units
SCF Done: -846.098932991 Eh
Zero-point correction 0.227178 Eh
Thermal correction to Energy 0.242596 Eh
Thermal correction to Enthalpy 0.243540 Eh
Thermal correction to Gibbs Free Energy 0.184649 Eh
Sum of electronic and zero-point Energies -845.871755 Eh
Sum of electronic and thermal Energies -845.856337 Eh
Sum of electronic and thermal Enthalpies -845.855393 Eh
Sum of electronic and thermal Free Energies -845.914284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8668 -2.1055 -0.6512 3.6160

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2039 -87.8612 -110.5553 5.0547 -2.7231 -2.7366

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