GENERAL INFO

Title: 000155395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 5 O 5
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: -1076.73626546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3671 -5.7680 -2.4804 8.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3166 -138.1716 -120.4526 -9.8453 14.9980 8.0197

JOB |

Energies

Energy Value Units
SCF Done: -1076.73624356 Eh
Zero-point correction 0.274631 Eh
Thermal correction to Energy 0.294040 Eh
Thermal correction to Enthalpy 0.294984 Eh
Thermal correction to Gibbs Free Energy 0.226400 Eh
Sum of electronic and zero-point Energies -1076.461612 Eh
Sum of electronic and thermal Energies -1076.442204 Eh
Sum of electronic and thermal Enthalpies -1076.441259 Eh
Sum of electronic and thermal Free Energies -1076.509844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2517 -5.5018 3.2230 8.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8048 -140.3106 -119.0050 12.9425 13.6041 -4.6378

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