GENERAL INFO

Title: 000161590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1001.95082097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5806 -4.1088 2.0672 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4945 -74.9660 -108.8673 -14.7205 -1.7314 1.5250

JOB |

Energies

Energy Value Units
SCF Done: -1001.95079529 Eh
Zero-point correction 0.282587 Eh
Thermal correction to Energy 0.302428 Eh
Thermal correction to Enthalpy 0.303372 Eh
Thermal correction to Gibbs Free Energy 0.231932 Eh
Sum of electronic and zero-point Energies -1001.668208 Eh
Sum of electronic and thermal Energies -1001.648367 Eh
Sum of electronic and thermal Enthalpies -1001.647423 Eh
Sum of electronic and thermal Free Energies -1001.718864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8375 -3.7768 -2.9026 4.8364

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6870 -76.4440 -108.2529 16.8996 0.4702 3.7864

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