GENERAL INFO

Title: 000154473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97658
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: -777.522139890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7859 6.6865 -0.0024 7.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8612 -102.9015 -96.3999 3.1246 -0.0160 -0.0089

JOB |

Energies

Energy Value Units
SCF Done: -777.522138184 Eh
Zero-point correction 0.211984 Eh
Thermal correction to Energy 0.226143 Eh
Thermal correction to Enthalpy 0.227087 Eh
Thermal correction to Gibbs Free Energy 0.170906 Eh
Sum of electronic and zero-point Energies -777.310155 Eh
Sum of electronic and thermal Energies -777.295996 Eh
Sum of electronic and thermal Enthalpies -777.295051 Eh
Sum of electronic and thermal Free Energies -777.351232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4355 -6.8215 0.0028 7.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6437 -102.2451 -96.3997 -4.3446 0.0110 -0.0065

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