GENERAL INFO

Title: /DMSO HF-DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/495277
Program: Gaussian 16 ES64L-G16RevC.01
Author: Vu, Tyson
Formula: HF
Calculation type: Geometry optimization Minimum
Method(s): wb97xd
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -100.335054603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6576 1.9037 0.1586 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
1.5244 20.0510 -5.2233 14.3876 1.1596 2.0058

JOB |

Energies

Energy Value Units
SCF Done: -100.335054603 Eh
Zero-point correction 0.009400 Eh
Thermal correction to Energy 0.011760 Eh
Thermal correction to Enthalpy 0.012704 Eh
Thermal correction to Gibbs Free Energy -0.007008 Eh
Sum of electronic and zero-point Energies -100.325655 Eh
Sum of electronic and thermal Energies -100.323294 Eh
Sum of electronic and thermal Enthalpies -100.322350 Eh
Sum of electronic and thermal Free Energies -100.342062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6576 1.9037 0.1586 2.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
1.5244 20.0510 -5.2233 14.3876 1.1596 2.0058

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