GENERAL INFO

Title: 000187333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 3
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: -740.945948979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6492 -4.0724 -1.1130 4.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4831 -94.8180 -85.4324 -4.6275 1.1190 1.6980

JOB |

Energies

Energy Value Units
SCF Done: -740.945949897 Eh
Zero-point correction 0.241998 Eh
Thermal correction to Energy 0.258439 Eh
Thermal correction to Enthalpy 0.259383 Eh
Thermal correction to Gibbs Free Energy 0.195831 Eh
Sum of electronic and zero-point Energies -740.703952 Eh
Sum of electronic and thermal Energies -740.687511 Eh
Sum of electronic and thermal Enthalpies -740.686567 Eh
Sum of electronic and thermal Free Energies -740.750119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4183 -4.2323 1.0398 4.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0203 -96.3133 -85.4458 5.3921 1.0339 -1.9052

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