GENERAL INFO

Title: SO_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/486436
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Yusef
Formula: C4H4OS
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: -627.873173368 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9218 -0.0000 -1.2081 4.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2423 -35.5284 -44.3063 -0.0000 -2.9281 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -627.873173368 Eh
Zero-point correction 0.069258 Eh
Thermal correction to Energy 0.074619 Eh
Thermal correction to Enthalpy 0.075563 Eh
Thermal correction to Gibbs Free Energy 0.040250 Eh
Sum of electronic and zero-point Energies -627.803915 Eh
Sum of electronic and thermal Energies -627.798555 Eh
Sum of electronic and thermal Enthalpies -627.797610 Eh
Sum of electronic and thermal Free Energies -627.832923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9218 -0.0000 -1.2081 4.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2423 -35.5284 -44.3063 -0.0000 -2.9281 0.0001

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