GENERAL INFO

Title: 000100354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 6 O 4
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: -1324.27249426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5405 -1.0803 1.5708 6.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2519 -191.6825 -162.0010 -9.2470 9.0432 13.5582

JOB |

Energies

Energy Value Units
SCF Done: -1324.27250795 Eh
Zero-point correction 0.348752 Eh
Thermal correction to Energy 0.373049 Eh
Thermal correction to Enthalpy 0.373993 Eh
Thermal correction to Gibbs Free Energy 0.292723 Eh
Sum of electronic and zero-point Energies -1323.923756 Eh
Sum of electronic and thermal Energies -1323.899459 Eh
Sum of electronic and thermal Enthalpies -1323.898515 Eh
Sum of electronic and thermal Free Energies -1323.979785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5409 1.6753 0.9074 6.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7111 -196.3421 -157.4309 -11.7951 -3.9206 5.6764

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