GENERAL INFO

Title: 000147911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 6 O 6
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: -1475.74072701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0046 0.0001 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3618 -187.4637 -180.4745 114.0697 -19.1815 -3.3203

JOB |

Energies

Energy Value Units
SCF Done: -1475.74069022 Eh
Zero-point correction 0.375467 Eh
Thermal correction to Energy 0.405013 Eh
Thermal correction to Enthalpy 0.405957 Eh
Thermal correction to Gibbs Free Energy 0.309478 Eh
Sum of electronic and zero-point Energies -1475.365223 Eh
Sum of electronic and thermal Energies -1475.335677 Eh
Sum of electronic and thermal Enthalpies -1475.334733 Eh
Sum of electronic and thermal Free Energies -1475.431212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0046 0.0000 0.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4458 -182.6559 -180.1966 -115.1637 -17.1417 5.2193

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