GENERAL INFO

Title: 000193276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -317.400871942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2385 1.2022 0.0010 6.3533

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.8546 -21.3426 -34.5540 -3.3931 0.0036 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -317.400871947 Eh
Zero-point correction 0.071381 Eh
Thermal correction to Energy 0.077734 Eh
Thermal correction to Enthalpy 0.078678 Eh
Thermal correction to Gibbs Free Energy 0.041525 Eh
Sum of electronic and zero-point Energies -317.329491 Eh
Sum of electronic and thermal Energies -317.323138 Eh
Sum of electronic and thermal Enthalpies -317.322194 Eh
Sum of electronic and thermal Free Energies -317.359347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3931 -1.2949 0.0006 5.5464

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.8386 -21.3578 -34.5540 -3.4767 -0.0031 0.0006

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