GENERAL INFO

Title: 000170423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 6 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: -1592.28084127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2516 -9.3897 3.8925 11.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0559 -223.8302 -191.1679 -10.1774 27.0503 34.4677

JOB |

Energies

Energy Value Units
SCF Done: -1592.28075591 Eh
Zero-point correction 0.428926 Eh
Thermal correction to Energy 0.458383 Eh
Thermal correction to Enthalpy 0.459327 Eh
Thermal correction to Gibbs Free Energy 0.368722 Eh
Sum of electronic and zero-point Energies -1591.851830 Eh
Sum of electronic and thermal Energies -1591.822373 Eh
Sum of electronic and thermal Enthalpies -1591.821428 Eh
Sum of electronic and thermal Free Energies -1591.912034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3972 -8.1211 5.9856 11.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1708 -238.3230 -184.1156 20.5986 6.8430 25.2555

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