GENERAL INFO

Title: 000132561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 6 O 3
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: -1020.97312556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9328 -5.8877 3.8466 8.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7676 -129.0833 -125.7709 -4.0772 5.9106 -7.8612

JOB |

Energies

Energy Value Units
SCF Done: -1020.97307706 Eh
Zero-point correction 0.309866 Eh
Thermal correction to Energy 0.330083 Eh
Thermal correction to Enthalpy 0.331028 Eh
Thermal correction to Gibbs Free Energy 0.259997 Eh
Sum of electronic and zero-point Energies -1020.663211 Eh
Sum of electronic and thermal Energies -1020.642994 Eh
Sum of electronic and thermal Enthalpies -1020.642050 Eh
Sum of electronic and thermal Free Energies -1020.713080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9030 6.7506 -2.0477 8.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8228 -126.7389 -129.9280 6.2518 -5.9138 -7.0319

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