GENERAL INFO

Title: 17_protonated
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305404
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ahmed, Yusef
Formula: C2H7OS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -553.296920372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.8339 -1.0691 1.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5240 -20.0000 -29.9820 0.0011 -0.0001 -2.9772

JOB |

Energies

Energy Value Units
SCF Done: -553.296920372 Eh
Zero-point correction 0.091546 Eh
Thermal correction to Energy 0.097643 Eh
Thermal correction to Enthalpy 0.098587 Eh
Thermal correction to Gibbs Free Energy 0.062873 Eh
Sum of electronic and zero-point Energies -553.205374 Eh
Sum of electronic and thermal Energies -553.199278 Eh
Sum of electronic and thermal Enthalpies -553.198333 Eh
Sum of electronic and thermal Free Energies -553.234048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.8339 -1.0691 1.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.5240 -20.0000 -29.9820 0.0011 -0.0001 -2.9772

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