GENERAL INFO

Title: 000153223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -945.199556089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7554 2.4525 1.2591 6.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9403 -95.2490 -107.2901 4.2819 3.2340 4.8439

JOB |

Energies

Energy Value Units
SCF Done: -945.199517957 Eh
Zero-point correction 0.244678 Eh
Thermal correction to Energy 0.262848 Eh
Thermal correction to Enthalpy 0.263793 Eh
Thermal correction to Gibbs Free Energy 0.197011 Eh
Sum of electronic and zero-point Energies -944.954840 Eh
Sum of electronic and thermal Energies -944.936670 Eh
Sum of electronic and thermal Enthalpies -944.935725 Eh
Sum of electronic and thermal Free Energies -945.002507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9709 -2.2480 -0.1797 6.3826

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5782 -93.9106 -107.9111 3.6660 0.0572 3.9002

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