GENERAL INFO

Title: 000080622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50501
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: -340.311436803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2493 -0.2019 0.6207 1.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5696 -42.1714 -52.3687 2.2121 11.1267 -5.1395

JOB |

Energies

Energy Value Units
SCF Done: -340.311428235 Eh
Zero-point correction 0.099143 Eh
Thermal correction to Energy 0.106977 Eh
Thermal correction to Enthalpy 0.107921 Eh
Thermal correction to Gibbs Free Energy 0.066260 Eh
Sum of electronic and zero-point Energies -340.212285 Eh
Sum of electronic and thermal Energies -340.204451 Eh
Sum of electronic and thermal Enthalpies -340.203507 Eh
Sum of electronic and thermal Free Energies -340.245168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9507 -1.0404 0.0017 1.4094

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5944 -43.0975 -40.4062 -13.3581 0.0053 0.0032

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