GENERAL INFO

Title: 000209467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1290.14826952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1025 6.2837 0.2199 6.6297

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7959 -161.1557 -153.4557 -15.5014 11.5459 -8.5119

JOB |

Energies

Energy Value Units
SCF Done: -1290.14823811 Eh
Zero-point correction 0.338450 Eh
Thermal correction to Energy 0.364600 Eh
Thermal correction to Enthalpy 0.365545 Eh
Thermal correction to Gibbs Free Energy 0.276959 Eh
Sum of electronic and zero-point Energies -1289.809789 Eh
Sum of electronic and thermal Energies -1289.783638 Eh
Sum of electronic and thermal Enthalpies -1289.782694 Eh
Sum of electronic and thermal Free Energies -1289.871279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1845 6.2237 -0.6670 6.6296

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5045 -163.9609 -151.4726 -15.5547 13.2267 -7.1004

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