GENERAL INFO

Title: 000135282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 5 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: -810.021035173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8392 4.0993 -0.6810 5.0328

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1431 -85.5181 -86.8577 -12.8165 -2.1716 -0.1535

JOB |

Energies

Energy Value Units
SCF Done: -810.021021411 Eh
Zero-point correction 0.216699 Eh
Thermal correction to Energy 0.233467 Eh
Thermal correction to Enthalpy 0.234412 Eh
Thermal correction to Gibbs Free Energy 0.168384 Eh
Sum of electronic and zero-point Energies -809.804322 Eh
Sum of electronic and thermal Energies -809.787554 Eh
Sum of electronic and thermal Enthalpies -809.786610 Eh
Sum of electronic and thermal Free Energies -809.852637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8357 -4.0616 -0.8901 5.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8341 -87.2944 -86.9268 -12.9835 2.0158 0.7059

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