GENERAL INFO

Title: 000096313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 4 O 8
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: -1439.54738966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3587 -9.1076 3.5213 13.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.5745 -137.9009 -165.1846 27.9469 13.2890 2.1181

JOB |

Energies

Energy Value Units
SCF Done: -1439.54729082 Eh
Zero-point correction 0.338426 Eh
Thermal correction to Energy 0.364988 Eh
Thermal correction to Enthalpy 0.365932 Eh
Thermal correction to Gibbs Free Energy 0.275988 Eh
Sum of electronic and zero-point Energies -1439.208865 Eh
Sum of electronic and thermal Energies -1439.182303 Eh
Sum of electronic and thermal Enthalpies -1439.181359 Eh
Sum of electronic and thermal Free Energies -1439.271303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8649 10.5195 -3.2312 13.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.9607 -150.6884 -165.9503 -43.8921 -15.0783 -0.8161

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