GENERAL INFO

Title: SIA_O
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486434
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C2H4N2O2S
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: -736.224250127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 2.5121 2.3911 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0833 -48.7703 -51.9102 -6.4151 2.7968 1.5153

JOB |

Energies

Energy Value Units
SCF Done: -736.224250127 Eh
Zero-point correction 0.072453 Eh
Thermal correction to Energy 0.079139 Eh
Thermal correction to Enthalpy 0.080083 Eh
Thermal correction to Gibbs Free Energy 0.041597 Eh
Sum of electronic and zero-point Energies -736.151797 Eh
Sum of electronic and thermal Energies -736.145111 Eh
Sum of electronic and thermal Enthalpies -736.144167 Eh
Sum of electronic and thermal Free Energies -736.182653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1082 2.5121 2.3911 3.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.0833 -48.7703 -51.9102 -6.4151 2.7967 1.5153

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