GENERAL INFO

Title: 000110892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 4 O 6
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: -1365.22070687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9334 2.1316 -0.6657 3.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3094 -163.1221 -168.6208 -7.1191 -16.1032 -9.3152

JOB |

Energies

Energy Value Units
SCF Done: -1365.22071125 Eh
Zero-point correction 0.340336 Eh
Thermal correction to Energy 0.367565 Eh
Thermal correction to Enthalpy 0.368509 Eh
Thermal correction to Gibbs Free Energy 0.280011 Eh
Sum of electronic and zero-point Energies -1364.880375 Eh
Sum of electronic and thermal Energies -1364.853146 Eh
Sum of electronic and thermal Enthalpies -1364.852202 Eh
Sum of electronic and thermal Free Energies -1364.940700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9968 -1.6862 1.3305 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0129 -164.3558 -161.2246 15.1863 19.8286 -7.4187

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