GENERAL INFO

Title: 000147082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 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: -931.707729962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8950 2.4278 -3.8114 4.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7509 -113.5676 -105.4212 -5.6714 7.7548 -0.0240

JOB |

Energies

Energy Value Units
SCF Done: -931.707740995 Eh
Zero-point correction 0.299925 Eh
Thermal correction to Energy 0.321346 Eh
Thermal correction to Enthalpy 0.322291 Eh
Thermal correction to Gibbs Free Energy 0.244126 Eh
Sum of electronic and zero-point Energies -931.407816 Eh
Sum of electronic and thermal Energies -931.386395 Eh
Sum of electronic and thermal Enthalpies -931.385450 Eh
Sum of electronic and thermal Free Energies -931.463615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6707 4.2663 -1.6029 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8813 -112.1690 -108.9682 -8.2953 3.1499 -2.8305

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