GENERAL INFO

Title: 000197637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1325.65603976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5683 1.7472 1.7009 3.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1428 -161.5407 -161.5050 9.2781 3.6530 -9.0768

JOB |

Energies

Energy Value Units
SCF Done: -1325.65604756 Eh
Zero-point correction 0.373262 Eh
Thermal correction to Energy 0.398532 Eh
Thermal correction to Enthalpy 0.399476 Eh
Thermal correction to Gibbs Free Energy 0.313354 Eh
Sum of electronic and zero-point Energies -1325.282786 Eh
Sum of electronic and thermal Energies -1325.257516 Eh
Sum of electronic and thermal Enthalpies -1325.256572 Eh
Sum of electronic and thermal Free Energies -1325.342694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5841 -1.7220 -1.7026 3.5414

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9585 -161.4289 -161.6512 -8.8188 -3.1392 -9.0334

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