GENERAL INFO

Title: 000169715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 5 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: -850.337029316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5470 -5.6562 -0.7439 7.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3566 -95.4605 -99.5933 -37.6702 -4.1912 2.5163

JOB |

Energies

Energy Value Units
SCF Done: -850.337035966 Eh
Zero-point correction 0.254309 Eh
Thermal correction to Energy 0.270972 Eh
Thermal correction to Enthalpy 0.271916 Eh
Thermal correction to Gibbs Free Energy 0.210075 Eh
Sum of electronic and zero-point Energies -850.082727 Eh
Sum of electronic and thermal Energies -850.066064 Eh
Sum of electronic and thermal Enthalpies -850.065120 Eh
Sum of electronic and thermal Free Energies -850.126961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5821 -5.6679 -0.1311 7.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5053 -94.9224 -100.2411 38.8791 1.3251 -2.5037

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