GENERAL INFO

Title: 000230680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O2
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: -755.485055271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8775 -0.6124 3.4992 9.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1620 -94.4192 -90.5208 11.9986 -27.7280 -0.5693

JOB |

Energies

Energy Value Units
SCF Done: -755.485068290 Eh
Zero-point correction 0.190722 Eh
Thermal correction to Energy 0.206030 Eh
Thermal correction to Enthalpy 0.206974 Eh
Thermal correction to Gibbs Free Energy 0.146677 Eh
Sum of electronic and zero-point Energies -755.294347 Eh
Sum of electronic and thermal Energies -755.279038 Eh
Sum of electronic and thermal Enthalpies -755.278094 Eh
Sum of electronic and thermal Free Energies -755.338391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9824 -3.2031 -0.7014 9.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7528 -89.5647 -93.1457 25.9699 11.9253 2.7638

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