GENERAL INFO

Title: 000068319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 3 O 1
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: -397.949222600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9101 2.0116 2.4112 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2572 -47.3824 -53.3243 0.9871 1.6054 -3.9261

JOB |

Energies

Energy Value Units
SCF Done: -397.949200979 Eh
Zero-point correction 0.160258 Eh
Thermal correction to Energy 0.170512 Eh
Thermal correction to Enthalpy 0.171457 Eh
Thermal correction to Gibbs Free Energy 0.123584 Eh
Sum of electronic and zero-point Energies -397.788943 Eh
Sum of electronic and thermal Energies -397.778688 Eh
Sum of electronic and thermal Enthalpies -397.777744 Eh
Sum of electronic and thermal Free Energies -397.825617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 1.0039 -2.9983 3.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2979 -48.1958 -53.3312 1.0036 -1.8509 4.5578

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