GENERAL INFO

Title: 000239214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O3
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: -793.772681446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0413 4.7671 -1.5105 5.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9935 -94.0135 -97.8414 16.2769 6.7319 -6.7541

JOB |

Energies

Energy Value Units
SCF Done: -793.772572905 Eh
Zero-point correction 0.217586 Eh
Thermal correction to Energy 0.231526 Eh
Thermal correction to Enthalpy 0.232470 Eh
Thermal correction to Gibbs Free Energy 0.175567 Eh
Sum of electronic and zero-point Energies -793.554987 Eh
Sum of electronic and thermal Energies -793.541047 Eh
Sum of electronic and thermal Enthalpies -793.540103 Eh
Sum of electronic and thermal Free Energies -793.597006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4466 -3.9646 3.5428 5.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8593 -102.0155 -93.7654 -17.2766 1.1278 -3.7251

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