GENERAL INFO

Title: 000275395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O
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: -719.713702796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5349 -2.3480 1.4420 5.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0271 -85.6372 -88.9041 5.0653 -4.3069 -3.1143

JOB |

Energies

Energy Value Units
SCF Done: -719.713674888 Eh
Zero-point correction 0.219986 Eh
Thermal correction to Energy 0.233630 Eh
Thermal correction to Enthalpy 0.234574 Eh
Thermal correction to Gibbs Free Energy 0.178559 Eh
Sum of electronic and zero-point Energies -719.493689 Eh
Sum of electronic and thermal Energies -719.480045 Eh
Sum of electronic and thermal Enthalpies -719.479100 Eh
Sum of electronic and thermal Free Energies -719.535116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8679 2.1093 -0.1128 5.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7831 -85.9269 -90.7104 -9.3668 0.3944 -0.1473

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