GENERAL INFO

Title: 000171438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 5 O 9
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: -1648.45605718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5132 -2.3212 -1.3132 6.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9807 -164.6237 -180.9395 18.1681 -1.6184 -4.2197

JOB |

Energies

Energy Value Units
SCF Done: -1648.45607187 Eh
Zero-point correction 0.422339 Eh
Thermal correction to Energy 0.451534 Eh
Thermal correction to Enthalpy 0.452478 Eh
Thermal correction to Gibbs Free Energy 0.362642 Eh
Sum of electronic and zero-point Energies -1648.033732 Eh
Sum of electronic and thermal Energies -1648.004538 Eh
Sum of electronic and thermal Enthalpies -1648.003594 Eh
Sum of electronic and thermal Free Energies -1648.093430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6042 2.1327 -1.2468 6.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0231 -165.8205 -181.1540 18.0986 2.4560 4.5524

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