GENERAL INFO

Title: OTf-
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493257
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: CF3O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -960.351583369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9257 0.0017 -0.0008 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7208 -58.2043 -58.2058 -0.0047 -0.0002 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -960.351583369 Eh
Zero-point correction 0.027987 Eh
Thermal correction to Energy 0.035059 Eh
Thermal correction to Enthalpy 0.036003 Eh
Thermal correction to Gibbs Free Energy -0.004435 Eh
Sum of electronic and zero-point Energies -960.323596 Eh
Sum of electronic and thermal Energies -960.316525 Eh
Sum of electronic and thermal Enthalpies -960.315580 Eh
Sum of electronic and thermal Free Energies -960.356018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9257 0.0017 -0.0008 4.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7208 -58.2043 -58.2058 -0.0047 -0.0002 0.0001

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