GENERAL INFO

Title: 000155342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -777.596541982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4243 0.2329 -1.8864 4.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8946 -101.7483 -93.0737 12.8790 1.0910 5.5319

JOB |

Energies

Energy Value Units
SCF Done: -777.596530021 Eh
Zero-point correction 0.213119 Eh
Thermal correction to Energy 0.227640 Eh
Thermal correction to Enthalpy 0.228585 Eh
Thermal correction to Gibbs Free Energy 0.169331 Eh
Sum of electronic and zero-point Energies -777.383411 Eh
Sum of electronic and thermal Energies -777.368890 Eh
Sum of electronic and thermal Enthalpies -777.367946 Eh
Sum of electronic and thermal Free Energies -777.427199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3697 1.7320 -1.0428 4.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5855 -103.9473 -92.4488 6.5874 8.5999 -4.8772

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