GENERAL INFO

Title: 000051762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1174.82067150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2652 3.1250 -4.3354 8.2349

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4175 -155.6795 -140.8909 -2.1060 7.7272 3.6996

JOB |

Energies

Energy Value Units
SCF Done: -1174.82075230 Eh
Zero-point correction 0.311178 Eh
Thermal correction to Energy 0.335396 Eh
Thermal correction to Enthalpy 0.336340 Eh
Thermal correction to Gibbs Free Energy 0.256906 Eh
Sum of electronic and zero-point Energies -1174.509574 Eh
Sum of electronic and thermal Energies -1174.485357 Eh
Sum of electronic and thermal Enthalpies -1174.484412 Eh
Sum of electronic and thermal Free Energies -1174.563847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6113 -3.5048 4.9025 8.2344

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9195 -155.1341 -142.7525 -2.4042 -5.2955 4.6553

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