GENERAL INFO

Title: 000126485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65411
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 5 O 2
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: -700.235862962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4252 1.7820 -0.3767 3.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2705 -86.6547 -84.7782 -10.2094 -6.0198 6.4475

JOB |

Energies

Energy Value Units
SCF Done: -700.235860665 Eh
Zero-point correction 0.259911 Eh
Thermal correction to Energy 0.277153 Eh
Thermal correction to Enthalpy 0.278098 Eh
Thermal correction to Gibbs Free Energy 0.212354 Eh
Sum of electronic and zero-point Energies -699.975950 Eh
Sum of electronic and thermal Energies -699.958707 Eh
Sum of electronic and thermal Enthalpies -699.957763 Eh
Sum of electronic and thermal Free Energies -700.023506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3889 -1.7896 -0.5381 3.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0973 -86.0616 -85.5908 -10.8135 4.6559 -5.9848

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