GENERAL INFO

Title: 000267644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N6O7
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: -1552.34088796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6887 -1.0003 -1.4983 2.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7854 -169.0240 -186.6015 -15.7525 5.7562 -7.1214

JOB |

Energies

Energy Value Units
SCF Done: -1552.34091639 Eh
Zero-point correction 0.402525 Eh
Thermal correction to Energy 0.433902 Eh
Thermal correction to Enthalpy 0.434846 Eh
Thermal correction to Gibbs Free Energy 0.335562 Eh
Sum of electronic and zero-point Energies -1551.938391 Eh
Sum of electronic and thermal Energies -1551.907014 Eh
Sum of electronic and thermal Enthalpies -1551.906070 Eh
Sum of electronic and thermal Free Energies -1552.005354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3224 -2.0606 -0.3171 2.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3668 -188.3867 -169.2588 3.4465 16.8807 3.3973

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