GENERAL INFO

Title: 17_neutral
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305366
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C2H6OS
Calculation type: Geometry optimization Minimum
Method(s): RM062X
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: -552.854391917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.9012 -0.9989 5.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2124 -37.0183 -32.5202 -0.0003 -0.0001 -2.1400

JOB |

Energies

Energy Value Units
SCF Done: -552.854391917 Eh
Zero-point correction 0.079675 Eh
Thermal correction to Energy 0.085238 Eh
Thermal correction to Enthalpy 0.086182 Eh
Thermal correction to Gibbs Free Energy 0.051469 Eh
Sum of electronic and zero-point Energies -552.774717 Eh
Sum of electronic and thermal Energies -552.769154 Eh
Sum of electronic and thermal Enthalpies -552.768210 Eh
Sum of electronic and thermal Free Energies -552.802923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -5.9012 -0.9989 5.9852

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2124 -37.0183 -32.5202 -0.0003 -0.0001 -2.1400

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