GENERAL INFO

Title: 000073500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1291.29659491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1646 0.4082 -2.6419 2.9159

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8940 -165.4246 -164.8495 -1.2373 -18.0929 -9.4051

JOB |

Energies

Energy Value Units
SCF Done: -1291.29659646 Eh
Zero-point correction 0.361265 Eh
Thermal correction to Energy 0.387917 Eh
Thermal correction to Enthalpy 0.388862 Eh
Thermal correction to Gibbs Free Energy 0.302493 Eh
Sum of electronic and zero-point Energies -1290.935331 Eh
Sum of electronic and thermal Energies -1290.908679 Eh
Sum of electronic and thermal Enthalpies -1290.907735 Eh
Sum of electronic and thermal Free Energies -1290.994104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2456 0.2679 2.6229 2.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2967 -166.0630 -165.1382 3.3608 -16.5021 8.8117

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