GENERAL INFO

Title: 000115073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 6 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: -980.695875083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 4.7420 1.7514 5.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4400 -87.5068 -115.9175 3.6299 -3.9426 -10.7688

JOB |

Energies

Energy Value Units
SCF Done: -980.695778760 Eh
Zero-point correction 0.273283 Eh
Thermal correction to Energy 0.291747 Eh
Thermal correction to Enthalpy 0.292691 Eh
Thermal correction to Gibbs Free Energy 0.228032 Eh
Sum of electronic and zero-point Energies -980.422495 Eh
Sum of electronic and thermal Energies -980.404032 Eh
Sum of electronic and thermal Enthalpies -980.403088 Eh
Sum of electronic and thermal Free Energies -980.467747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5409 4.6911 1.9243 5.0992

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3306 -85.9444 -116.6587 1.5835 -3.7375 -10.1924

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