GENERAL INFO

Title: 000185679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 9
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: -1438.65946184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8158 2.2455 -1.3136 6.3711

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6150 -182.5611 -156.0686 -2.0387 -7.2310 -0.3325

JOB |

Energies

Energy Value Units
SCF Done: -1438.65942190 Eh
Zero-point correction 0.337342 Eh
Thermal correction to Energy 0.363121 Eh
Thermal correction to Enthalpy 0.364065 Eh
Thermal correction to Gibbs Free Energy 0.279183 Eh
Sum of electronic and zero-point Energies -1438.322080 Eh
Sum of electronic and thermal Energies -1438.296301 Eh
Sum of electronic and thermal Enthalpies -1438.295357 Eh
Sum of electronic and thermal Free Energies -1438.380239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5553 -2.8647 -1.2355 6.3714

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0340 -183.1800 -157.5337 -0.2260 6.6424 -2.5414

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