GENERAL INFO

Title: 000055444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 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: -856.510367394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0005 0.0212 2.0600 4.4998

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5407 -122.0358 -98.7359 31.8994 -4.3356 2.7911

JOB |

Energies

Energy Value Units
SCF Done: -856.510317604 Eh
Zero-point correction 0.295165 Eh
Thermal correction to Energy 0.315240 Eh
Thermal correction to Enthalpy 0.316184 Eh
Thermal correction to Gibbs Free Energy 0.240947 Eh
Sum of electronic and zero-point Energies -856.215152 Eh
Sum of electronic and thermal Energies -856.195078 Eh
Sum of electronic and thermal Enthalpies -856.194134 Eh
Sum of electronic and thermal Free Energies -856.269371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8595 -1.4488 1.8031 4.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1185 -111.0933 -102.4947 31.5290 12.7753 -6.6137

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