GENERAL INFO

Title: 000292133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N4O9
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: -1555.21039711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2151 -3.1095 2.8548 4.2268

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3639 -181.2789 -160.9339 -9.1731 -5.8858 -10.7629

JOB |

Energies

Energy Value Units
SCF Done: -1555.21048567 Eh
Zero-point correction 0.394114 Eh
Thermal correction to Energy 0.425948 Eh
Thermal correction to Enthalpy 0.426892 Eh
Thermal correction to Gibbs Free Energy 0.326186 Eh
Sum of electronic and zero-point Energies -1554.816371 Eh
Sum of electronic and thermal Energies -1554.784538 Eh
Sum of electronic and thermal Enthalpies -1554.783594 Eh
Sum of electronic and thermal Free Energies -1554.884300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0778 4.0481 -1.2131 4.2267

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1707 -169.8536 -174.9973 5.0200 8.1675 -14.4743

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