GENERAL INFO

Title: 000247693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O
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: -643.534879632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1092 8.7745 0.8576 8.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5237 -83.7411 -83.6556 20.9256 0.7705 0.2263

JOB |

Energies

Energy Value Units
SCF Done: -643.534883741 Eh
Zero-point correction 0.207173 Eh
Thermal correction to Energy 0.220167 Eh
Thermal correction to Enthalpy 0.221111 Eh
Thermal correction to Gibbs Free Energy 0.167486 Eh
Sum of electronic and zero-point Energies -643.327711 Eh
Sum of electronic and thermal Energies -643.314717 Eh
Sum of electronic and thermal Enthalpies -643.313773 Eh
Sum of electronic and thermal Free Energies -643.367398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2951 -8.7898 0.1462 8.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3607 -84.5355 -83.7656 21.1591 0.1589 -1.1181

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