GENERAL INFO

Title: 000133719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 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: -1193.27760369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4819 2.3028 -0.7811 4.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4395 -123.5375 -141.8864 0.3703 -19.3234 9.9515

JOB |

Energies

Energy Value Units
SCF Done: -1193.27758403 Eh
Zero-point correction 0.337078 Eh
Thermal correction to Energy 0.359991 Eh
Thermal correction to Enthalpy 0.360935 Eh
Thermal correction to Gibbs Free Energy 0.280727 Eh
Sum of electronic and zero-point Energies -1192.940506 Eh
Sum of electronic and thermal Energies -1192.917593 Eh
Sum of electronic and thermal Enthalpies -1192.916649 Eh
Sum of electronic and thermal Free Energies -1192.996857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5341 2.1873 -0.8749 4.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9556 -124.6677 -138.7504 3.6596 -17.6773 11.3704

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