GENERAL INFO

Title: /BzSH BzSH_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328038
Program: Gaussian 16 ES64L-G16RevC.01
Author: Rodriguez, Sindy
Formula: C7H8S
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: Version=ES64L-G16RevC.01

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -669.718974119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9427 -1.3251 0.0000 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5115 -55.1823 -52.1946 -4.0426 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -669.718974119 Eh
Zero-point correction 0.128730 Eh
Thermal correction to Energy 0.135656 Eh
Thermal correction to Enthalpy 0.136600 Eh
Thermal correction to Gibbs Free Energy 0.096086 Eh
Sum of electronic and zero-point Energies -669.590244 Eh
Sum of electronic and thermal Energies -669.583318 Eh
Sum of electronic and thermal Enthalpies -669.582374 Eh
Sum of electronic and thermal Free Energies -669.622888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9427 -1.3251 0.0000 1.6262

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5115 -55.1823 -52.1946 -4.0426 0.0000 0.0000

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