GENERAL INFO

Title: 000195325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 6 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: -1288.84936182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9864 -1.5087 1.8882 3.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0873 -202.8373 -144.5191 21.1505 0.2079 -5.7540

JOB |

Energies

Energy Value Units
SCF Done: -1288.84932184 Eh
Zero-point correction 0.391740 Eh
Thermal correction to Energy 0.416291 Eh
Thermal correction to Enthalpy 0.417235 Eh
Thermal correction to Gibbs Free Energy 0.335183 Eh
Sum of electronic and zero-point Energies -1288.457582 Eh
Sum of electronic and thermal Energies -1288.433031 Eh
Sum of electronic and thermal Enthalpies -1288.432087 Eh
Sum of electronic and thermal Free Energies -1288.514139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8655 -1.1500 2.2859 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5022 -200.8927 -144.5275 22.6107 -4.4284 1.6640

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