GENERAL INFO

Title: 2c
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/443360
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William
Formula: CH2N2O2
Calculation type: Geometry optimization TS
Method(s): RmPW1PW91
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: -299.046124802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6974 1.6343 0.7549 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0958 -28.1182 -27.9717 2.1311 -0.0514 0.8310

JOB |

Energies

Energy Value Units
SCF Done: -299.046124802 Eh
Zero-point correction 0.041717 Eh
Thermal correction to Energy 0.046119 Eh
Thermal correction to Enthalpy 0.047063 Eh
Thermal correction to Gibbs Free Energy 0.014410 Eh
Sum of electronic and zero-point Energies -299.004408 Eh
Sum of electronic and thermal Energies -299.000006 Eh
Sum of electronic and thermal Enthalpies -298.999062 Eh
Sum of electronic and thermal Free Energies -299.031714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6974 1.6343 0.7549 1.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0958 -28.1182 -27.9717 2.1311 -0.0514 0.8310

Report data Creative Commons License
This HTML file Creative Commons License