GENERAL INFO

Title: 000093139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 4 O 2
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: -759.171782486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6330 -0.2199 2.4074 2.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9147 -81.0193 -100.0719 1.4327 -5.0195 2.6372

JOB |

Energies

Energy Value Units
SCF Done: -759.171759019 Eh
Zero-point correction 0.257776 Eh
Thermal correction to Energy 0.276315 Eh
Thermal correction to Enthalpy 0.277259 Eh
Thermal correction to Gibbs Free Energy 0.208915 Eh
Sum of electronic and zero-point Energies -758.913983 Eh
Sum of electronic and thermal Energies -758.895444 Eh
Sum of electronic and thermal Enthalpies -758.894500 Eh
Sum of electronic and thermal Free Energies -758.962844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5551 -0.3001 -2.4498 2.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8610 -80.4910 -99.7535 -1.5015 -5.5673 -1.1278

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