GENERAL INFO

Title: 000168202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 7
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: -1096.75285310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3203 -2.3480 2.6081 3.5239

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0414 -109.0387 -111.8003 -3.9777 -4.1630 7.6702

JOB |

Energies

Energy Value Units
SCF Done: -1096.75275609 Eh
Zero-point correction 0.272788 Eh
Thermal correction to Energy 0.294841 Eh
Thermal correction to Enthalpy 0.295786 Eh
Thermal correction to Gibbs Free Energy 0.218389 Eh
Sum of electronic and zero-point Energies -1096.479968 Eh
Sum of electronic and thermal Energies -1096.457915 Eh
Sum of electronic and thermal Enthalpies -1096.456970 Eh
Sum of electronic and thermal Free Energies -1096.534367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4150 -0.7064 3.4269 3.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1182 -102.1227 -117.8067 -5.3750 -0.8144 2.7904

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