GENERAL INFO

Title: 000117594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 4 O 4
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: -873.748454965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3821 -1.0399 0.1585 1.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5740 -96.3032 -109.6102 2.4912 5.4786 -4.3412

JOB |

Energies

Energy Value Units
SCF Done: -873.748458870 Eh
Zero-point correction 0.307449 Eh
Thermal correction to Energy 0.328744 Eh
Thermal correction to Enthalpy 0.329688 Eh
Thermal correction to Gibbs Free Energy 0.252759 Eh
Sum of electronic and zero-point Energies -873.441010 Eh
Sum of electronic and thermal Energies -873.419715 Eh
Sum of electronic and thermal Enthalpies -873.418771 Eh
Sum of electronic and thermal Free Energies -873.495700 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4662 -1.0096 0.1238 1.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5721 -96.2169 -110.7012 2.1791 4.5755 -4.1274

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