GENERAL INFO

Title: 000013743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 5
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: -968.641123800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0095 0.9835 -0.5194 2.2968

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5244 -120.9442 -121.8432 -13.6543 -3.3383 4.4212

JOB |

Energies

Energy Value Units
SCF Done: -968.641123851 Eh
Zero-point correction 0.286729 Eh
Thermal correction to Energy 0.306874 Eh
Thermal correction to Enthalpy 0.307818 Eh
Thermal correction to Gibbs Free Energy 0.234519 Eh
Sum of electronic and zero-point Energies -968.354395 Eh
Sum of electronic and thermal Energies -968.334250 Eh
Sum of electronic and thermal Enthalpies -968.333306 Eh
Sum of electronic and thermal Free Energies -968.406605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9086 -1.0530 -0.7240 2.2969

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7027 -120.4758 -121.8307 -14.7990 -0.0316 -2.5464

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