GENERAL INFO

Title: 000282289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N5O6
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: -1153.00842055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1660 5.6518 -3.1408 6.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6932 -132.2005 -127.1210 12.6521 -6.1229 1.4958

JOB |

Energies

Energy Value Units
SCF Done: -1153.00832940 Eh
Zero-point correction 0.297638 Eh
Thermal correction to Energy 0.320576 Eh
Thermal correction to Enthalpy 0.321520 Eh
Thermal correction to Gibbs Free Energy 0.243190 Eh
Sum of electronic and zero-point Energies -1152.710691 Eh
Sum of electronic and thermal Energies -1152.687753 Eh
Sum of electronic and thermal Enthalpies -1152.686809 Eh
Sum of electronic and thermal Free Energies -1152.765139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2355 -6.3793 0.9740 6.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2156 -133.4239 -126.5444 -14.4243 1.5791 -0.9993

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