GENERAL INFO

Title: 000230679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140611
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: -755.482632326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9585 3.3821 -2.9494 6.6876

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3772 -95.9688 -82.8327 9.9471 -1.1518 -1.8683

JOB |

Energies

Energy Value Units
SCF Done: -755.482623196 Eh
Zero-point correction 0.190667 Eh
Thermal correction to Energy 0.206070 Eh
Thermal correction to Enthalpy 0.207014 Eh
Thermal correction to Gibbs Free Energy 0.146397 Eh
Sum of electronic and zero-point Energies -755.291956 Eh
Sum of electronic and thermal Energies -755.276553 Eh
Sum of electronic and thermal Enthalpies -755.275609 Eh
Sum of electronic and thermal Free Energies -755.336226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6198 -4.8271 0.2833 6.6875

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8191 -86.1121 -91.0778 9.0370 -2.3767 1.9270

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