GENERAL INFO

Title: 000242908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N3O4
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: -856.550397038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3777 -0.5826 -4.9119 5.1346

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5720 -106.7123 -101.1297 9.0229 2.4284 3.8880

JOB |

Energies

Energy Value Units
SCF Done: -856.550368454 Eh
Zero-point correction 0.299262 Eh
Thermal correction to Energy 0.317669 Eh
Thermal correction to Enthalpy 0.318613 Eh
Thermal correction to Gibbs Free Energy 0.250207 Eh
Sum of electronic and zero-point Energies -856.251106 Eh
Sum of electronic and thermal Energies -856.232700 Eh
Sum of electronic and thermal Enthalpies -856.231755 Eh
Sum of electronic and thermal Free Energies -856.300162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9815 -0.9686 -4.6376 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4870 -102.9797 -101.5301 10.5140 1.3330 5.4852

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