GENERAL INFO

Title: 000138397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 2 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: -340.248904738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1255 0.0085 -0.0008 5.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9453 -41.6789 -40.7958 0.0025 0.0036 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -340.248904720 Eh
Zero-point correction 0.097973 Eh
Thermal correction to Energy 0.105078 Eh
Thermal correction to Enthalpy 0.106022 Eh
Thermal correction to Gibbs Free Energy 0.066678 Eh
Sum of electronic and zero-point Energies -340.150931 Eh
Sum of electronic and thermal Energies -340.143827 Eh
Sum of electronic and thermal Enthalpies -340.142883 Eh
Sum of electronic and thermal Free Energies -340.182227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1255 0.0000 0.0035 5.1255

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7850 -41.6790 -40.7957 -0.0001 0.0019 -0.0154

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