GENERAL INFO

Title: 000125347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1287.58799334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0027 -1.5321 -0.1495 4.2885

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1753 -153.7981 -161.4260 -30.8244 -9.2201 7.9172

JOB |

Energies

Energy Value Units
SCF Done: -1287.58786795 Eh
Zero-point correction 0.367388 Eh
Thermal correction to Energy 0.391130 Eh
Thermal correction to Enthalpy 0.392074 Eh
Thermal correction to Gibbs Free Energy 0.311290 Eh
Sum of electronic and zero-point Energies -1287.220480 Eh
Sum of electronic and thermal Energies -1287.196738 Eh
Sum of electronic and thermal Enthalpies -1287.195794 Eh
Sum of electronic and thermal Free Energies -1287.276578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9090 -1.4152 -1.0507 4.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3542 -163.9107 -154.3225 -20.0121 -21.7725 5.7737

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