GENERAL INFO

Title: 000180758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 6
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: -1229.16871536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0970 10.1086 2.0251 11.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0516 -149.2105 -142.5874 50.3574 14.8242 -9.7545

JOB |

Energies

Energy Value Units
SCF Done: -1229.16869486 Eh
Zero-point correction 0.311942 Eh
Thermal correction to Energy 0.335316 Eh
Thermal correction to Enthalpy 0.336261 Eh
Thermal correction to Gibbs Free Energy 0.256002 Eh
Sum of electronic and zero-point Energies -1228.856753 Eh
Sum of electronic and thermal Energies -1228.833378 Eh
Sum of electronic and thermal Enthalpies -1228.832434 Eh
Sum of electronic and thermal Free Energies -1228.912693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0926 9.7437 3.3751 11.9770

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2074 -153.9396 -137.8699 -53.0965 -10.8234 -1.6257

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