GENERAL INFO

Title: 000260622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O
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: -811.730687552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6450 4.0988 -1.4307 7.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8732 -109.1349 -105.1343 2.5662 -1.5266 -0.7373

JOB |

Energies

Energy Value Units
SCF Done: -811.730696406 Eh
Zero-point correction 0.218716 Eh
Thermal correction to Energy 0.233254 Eh
Thermal correction to Enthalpy 0.234199 Eh
Thermal correction to Gibbs Free Energy 0.174438 Eh
Sum of electronic and zero-point Energies -811.511981 Eh
Sum of electronic and thermal Energies -811.497442 Eh
Sum of electronic and thermal Enthalpies -811.496498 Eh
Sum of electronic and thermal Free Energies -811.556259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6689 -4.1314 -1.2085 7.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4622 -109.0291 -105.2764 2.5269 1.1980 0.8562

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