GENERAL INFO

Title: 000282213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1016.40353081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2719 -2.4485 0.0507 2.4641

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7721 -124.1686 -100.4689 -1.8158 3.0202 0.7019

JOB |

Energies

Energy Value Units
SCF Done: -1016.40346620 Eh
Zero-point correction 0.269920 Eh
Thermal correction to Energy 0.284875 Eh
Thermal correction to Enthalpy 0.285819 Eh
Thermal correction to Gibbs Free Energy 0.225212 Eh
Sum of electronic and zero-point Energies -1016.133547 Eh
Sum of electronic and thermal Energies -1016.118591 Eh
Sum of electronic and thermal Enthalpies -1016.117647 Eh
Sum of electronic and thermal Free Energies -1016.178254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8612 -2.3088 0.0062 2.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0009 -120.2809 -100.4035 -7.0786 2.9916 -0.4286

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