GENERAL INFO

Title: 000170134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 5 O 4
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: -1003.95739211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1732 7.4961 -1.4060 11.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0716 -125.4110 -121.0986 -0.6378 -23.6478 -7.5273

JOB |

Energies

Energy Value Units
SCF Done: -1003.95737321 Eh
Zero-point correction 0.314922 Eh
Thermal correction to Energy 0.335443 Eh
Thermal correction to Enthalpy 0.336387 Eh
Thermal correction to Gibbs Free Energy 0.267006 Eh
Sum of electronic and zero-point Energies -1003.642451 Eh
Sum of electronic and thermal Energies -1003.621930 Eh
Sum of electronic and thermal Enthalpies -1003.620986 Eh
Sum of electronic and thermal Free Energies -1003.690368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7606 6.8029 -1.3953 11.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6641 -124.9136 -120.9321 -1.5502 -24.0415 -5.0860

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