GENERAL INFO

Title: SIA_C_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486397
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C3H4N2O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -301.195426970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1316 1.0435 0.0004 1.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2867 -39.9638 -33.8990 -3.0671 -0.0005 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -301.195426970 Eh
Zero-point correction 0.074018 Eh
Thermal correction to Energy 0.078316 Eh
Thermal correction to Enthalpy 0.079260 Eh
Thermal correction to Gibbs Free Energy 0.046358 Eh
Sum of electronic and zero-point Energies -301.121409 Eh
Sum of electronic and thermal Energies -301.117111 Eh
Sum of electronic and thermal Enthalpies -301.116167 Eh
Sum of electronic and thermal Free Energies -301.149069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1316 1.0435 0.0004 1.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2867 -39.9638 -33.8990 -3.0671 -0.0005 -0.0010

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