GENERAL INFO

Title: 000101200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 6 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: -1516.25991919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4239 -2.5526 -2.5147 5.6930

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3262 -172.9325 -189.8889 19.7144 -32.3368 -6.2103

JOB |

Energies

Energy Value Units
SCF Done: -1516.25983908 Eh
Zero-point correction 0.415276 Eh
Thermal correction to Energy 0.445675 Eh
Thermal correction to Enthalpy 0.446619 Eh
Thermal correction to Gibbs Free Energy 0.347168 Eh
Sum of electronic and zero-point Energies -1515.844563 Eh
Sum of electronic and thermal Energies -1515.814164 Eh
Sum of electronic and thermal Enthalpies -1515.813220 Eh
Sum of electronic and thermal Free Energies -1515.912671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4297 1.7148 -3.1354 5.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1035 -171.4996 -192.2578 28.0301 25.0821 0.6582

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