GENERAL INFO

Title: 000097078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1078.83760935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2898 0.1071 -1.0199 3.4460

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1807 -135.8947 -135.8097 -16.8841 -1.4849 -9.1712

JOB |

Energies

Energy Value Units
SCF Done: -1078.83763649 Eh
Zero-point correction 0.303152 Eh
Thermal correction to Energy 0.324184 Eh
Thermal correction to Enthalpy 0.325129 Eh
Thermal correction to Gibbs Free Energy 0.250115 Eh
Sum of electronic and zero-point Energies -1078.534485 Eh
Sum of electronic and thermal Energies -1078.513452 Eh
Sum of electronic and thermal Enthalpies -1078.512508 Eh
Sum of electronic and thermal Free Energies -1078.587521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2983 -0.0702 0.9952 3.4459

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3984 -140.4147 -131.8534 15.8520 2.9621 8.3373

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