GENERAL INFO

Title: 000004578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 O 1
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: -811.823512780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3681 -0.1512 0.0008 5.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7024 -82.5428 -99.8683 -7.9301 -0.0579 0.1512

JOB |

Energies

Energy Value Units
SCF Done: -811.823498689 Eh
Zero-point correction 0.220157 Eh
Thermal correction to Energy 0.234829 Eh
Thermal correction to Enthalpy 0.235773 Eh
Thermal correction to Gibbs Free Energy 0.175536 Eh
Sum of electronic and zero-point Energies -811.603342 Eh
Sum of electronic and thermal Energies -811.588669 Eh
Sum of electronic and thermal Enthalpies -811.587725 Eh
Sum of electronic and thermal Free Energies -811.647962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3701 0.0026 -0.0050 5.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2361 -83.0277 -99.8693 9.2047 -0.0061 -0.0065

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