GENERAL INFO

Title: 000247081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N3O3
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: -782.549359130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7851 -0.3376 0.1160 3.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5580 -84.2393 -96.3682 -20.1154 6.2834 -3.8500

JOB |

Energies

Energy Value Units
SCF Done: -782.549350272 Eh
Zero-point correction 0.311801 Eh
Thermal correction to Energy 0.332437 Eh
Thermal correction to Enthalpy 0.333381 Eh
Thermal correction to Gibbs Free Energy 0.259077 Eh
Sum of electronic and zero-point Energies -782.237550 Eh
Sum of electronic and thermal Energies -782.216913 Eh
Sum of electronic and thermal Enthalpies -782.215969 Eh
Sum of electronic and thermal Free Energies -782.290274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4201 1.1534 -1.1943 3.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0025 -76.1901 -96.3936 12.2908 1.9985 -8.0504

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