GENERAL INFO

Title: 000177305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 O 7
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: -1536.31964024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5850 2.4726 2.4871 3.5554

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4123 -172.4165 -184.3824 10.2034 41.6118 -0.2992

JOB |

Energies

Energy Value Units
SCF Done: -1536.31961260 Eh
Zero-point correction 0.417101 Eh
Thermal correction to Energy 0.446906 Eh
Thermal correction to Enthalpy 0.447851 Eh
Thermal correction to Gibbs Free Energy 0.352422 Eh
Sum of electronic and zero-point Energies -1535.902512 Eh
Sum of electronic and thermal Energies -1535.872706 Eh
Sum of electronic and thermal Enthalpies -1535.871762 Eh
Sum of electronic and thermal Free Energies -1535.967191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4884 3.4639 -0.6345 3.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6338 -173.8432 -180.7810 -32.0200 28.7475 5.0287

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