GENERAL INFO

Title: 000145626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 4 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: -1251.27292807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4849 1.6884 4.7216 5.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8781 -161.1736 -141.8956 -19.7408 -5.4041 17.5605

JOB |

Energies

Energy Value Units
SCF Done: -1251.27291696 Eh
Zero-point correction 0.329537 Eh
Thermal correction to Energy 0.354199 Eh
Thermal correction to Enthalpy 0.355143 Eh
Thermal correction to Gibbs Free Energy 0.269201 Eh
Sum of electronic and zero-point Energies -1250.943380 Eh
Sum of electronic and thermal Energies -1250.918718 Eh
Sum of electronic and thermal Enthalpies -1250.917774 Eh
Sum of electronic and thermal Free Energies -1251.003716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4161 1.8412 4.6853 5.2295

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4241 -158.9571 -142.9405 -21.8510 -4.3032 17.9490

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