GENERAL INFO

Title: SO2_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486409
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C4H4O2S
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: -703.015836320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7267 -0.0000 -0.0014 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4877 -39.1612 -54.6180 -0.0000 -0.0025 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -703.015836320 Eh
Zero-point correction 0.074455 Eh
Thermal correction to Energy 0.080485 Eh
Thermal correction to Enthalpy 0.081429 Eh
Thermal correction to Gibbs Free Energy 0.044472 Eh
Sum of electronic and zero-point Energies -702.941382 Eh
Sum of electronic and thermal Energies -702.935351 Eh
Sum of electronic and thermal Enthalpies -702.934407 Eh
Sum of electronic and thermal Free Energies -702.971364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7267 -0.0000 -0.0014 4.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4877 -39.1612 -54.6180 -0.0000 -0.0025 -0.0000

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