GENERAL INFO

Title: 000221076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N6
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: -752.726898145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5807 0.3557 0.0662 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8490 -79.3645 -105.0541 6.8318 0.1010 1.3925

JOB |

Energies

Energy Value Units
SCF Done: -752.726901909 Eh
Zero-point correction 0.205312 Eh
Thermal correction to Energy 0.218650 Eh
Thermal correction to Enthalpy 0.219594 Eh
Thermal correction to Gibbs Free Energy 0.165343 Eh
Sum of electronic and zero-point Energies -752.521590 Eh
Sum of electronic and thermal Energies -752.508252 Eh
Sum of electronic and thermal Enthalpies -752.507308 Eh
Sum of electronic and thermal Free Energies -752.561559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5859 0.3076 0.0127 3.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5290 -79.1147 -105.1320 7.0353 -0.0371 -0.0098

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