GENERAL INFO

Title: 000132189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -926.409442274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8434 9.0134 -0.0682 14.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4086 -100.4900 -104.4986 -22.4319 11.1162 -2.0952

JOB |

Energies

Energy Value Units
SCF Done: -926.409446999 Eh
Zero-point correction 0.266099 Eh
Thermal correction to Energy 0.284224 Eh
Thermal correction to Enthalpy 0.285168 Eh
Thermal correction to Gibbs Free Energy 0.219255 Eh
Sum of electronic and zero-point Energies -926.143348 Eh
Sum of electronic and thermal Energies -926.125223 Eh
Sum of electronic and thermal Enthalpies -926.124279 Eh
Sum of electronic and thermal Free Energies -926.190192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6176 7.0829 -3.4840 14.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4293 -96.4908 -106.2065 21.5422 0.4021 -0.5717

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