GENERAL INFO

Title: 000122057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1270.62205823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0258 -7.3570 -0.5420 8.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3331 -172.0762 -144.3917 11.0190 0.1715 7.2095

JOB |

Energies

Energy Value Units
SCF Done: -1270.62206891 Eh
Zero-point correction 0.371435 Eh
Thermal correction to Energy 0.395976 Eh
Thermal correction to Enthalpy 0.396920 Eh
Thermal correction to Gibbs Free Energy 0.313092 Eh
Sum of electronic and zero-point Energies -1270.250634 Eh
Sum of electronic and thermal Energies -1270.226093 Eh
Sum of electronic and thermal Enthalpies -1270.225149 Eh
Sum of electronic and thermal Free Energies -1270.308977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4696 -4.4030 2.1218 8.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7138 -165.3483 -141.5647 -10.3386 -1.0280 0.8095

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