GENERAL INFO

Title: 000259116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N7O
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: -921.132486447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4389 5.0567 1.1445 6.2214

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0899 -115.6600 -107.1311 -30.2259 -3.6543 9.2251

JOB |

Energies

Energy Value Units
SCF Done: -921.132466664 Eh
Zero-point correction 0.229176 Eh
Thermal correction to Energy 0.245607 Eh
Thermal correction to Enthalpy 0.246551 Eh
Thermal correction to Gibbs Free Energy 0.181844 Eh
Sum of electronic and zero-point Energies -920.903291 Eh
Sum of electronic and thermal Energies -920.886859 Eh
Sum of electronic and thermal Enthalpies -920.885915 Eh
Sum of electronic and thermal Free Energies -920.950622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8056 4.8788 -0.6505 6.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1673 -109.3608 -109.0769 29.1205 -0.0207 -9.6789

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