GENERAL INFO

Title: 000134150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67934
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: -1020.96779007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6920 -0.4053 2.6113 3.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9696 -115.6650 -120.6330 -3.2098 -3.3133 7.9469

JOB |

Energies

Energy Value Units
SCF Done: -1020.96780657 Eh
Zero-point correction 0.310618 Eh
Thermal correction to Energy 0.331218 Eh
Thermal correction to Enthalpy 0.332162 Eh
Thermal correction to Gibbs Free Energy 0.261007 Eh
Sum of electronic and zero-point Energies -1020.657188 Eh
Sum of electronic and thermal Energies -1020.636589 Eh
Sum of electronic and thermal Enthalpies -1020.635644 Eh
Sum of electronic and thermal Free Energies -1020.706800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6859 0.5704 2.5841 3.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1059 -115.1550 -120.4223 -2.8539 2.2466 -8.0835

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