GENERAL INFO

Title: 000049121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -703.847483081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5771 -1.8284 0.1758 3.1647

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8109 -88.9985 -89.0514 -6.5792 -4.1474 0.9103

JOB |

Energies

Energy Value Units
SCF Done: -703.847409782 Eh
Zero-point correction 0.243650 Eh
Thermal correction to Energy 0.259594 Eh
Thermal correction to Enthalpy 0.260538 Eh
Thermal correction to Gibbs Free Energy 0.199114 Eh
Sum of electronic and zero-point Energies -703.603760 Eh
Sum of electronic and thermal Energies -703.587816 Eh
Sum of electronic and thermal Enthalpies -703.586872 Eh
Sum of electronic and thermal Free Energies -703.648296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1293 2.2334 -0.7026 3.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4232 -84.6230 -89.5091 8.9113 1.8741 1.0832

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