GENERAL INFO

Title: 000277161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9N9O
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: -724.832398890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3036 1.8037 -0.1539 2.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6198 -91.0277 -77.2657 -6.9376 0.6714 1.4912

JOB |

Energies

Energy Value Units
SCF Done: -724.832441784 Eh
Zero-point correction 0.170699 Eh
Thermal correction to Energy 0.185452 Eh
Thermal correction to Enthalpy 0.186396 Eh
Thermal correction to Gibbs Free Energy 0.128428 Eh
Sum of electronic and zero-point Energies -724.661743 Eh
Sum of electronic and thermal Energies -724.646990 Eh
Sum of electronic and thermal Enthalpies -724.646046 Eh
Sum of electronic and thermal Free Energies -724.704014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4202 1.6514 0.0025 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6906 -91.9132 -77.1079 -5.9174 -0.0191 -0.0384

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