GENERAL INFO

Title: 000101426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 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: -319.468789170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8765 1.7273 -0.4673 1.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3643 -36.9808 -32.8444 -0.3657 1.4830 0.3466

JOB |

Energies

Energy Value Units
SCF Done: -319.468780473 Eh
Zero-point correction 0.106036 Eh
Thermal correction to Energy 0.113657 Eh
Thermal correction to Enthalpy 0.114601 Eh
Thermal correction to Gibbs Free Energy 0.074234 Eh
Sum of electronic and zero-point Energies -319.362744 Eh
Sum of electronic and thermal Energies -319.355124 Eh
Sum of electronic and thermal Enthalpies -319.354179 Eh
Sum of electronic and thermal Free Energies -319.394547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0331 -1.6229 0.5188 1.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.6139 -37.3656 -32.9019 0.2230 -1.6296 0.4391

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