GENERAL INFO

Title: 000283784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16OS
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: -901.216796364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5000 -4.3818 -0.3481 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8351 -96.4894 -83.0523 1.4255 -2.9914 3.2837

JOB |

Energies

Energy Value Units
SCF Done: -901.216795833 Eh
Zero-point correction 0.240750 Eh
Thermal correction to Energy 0.255352 Eh
Thermal correction to Enthalpy 0.256297 Eh
Thermal correction to Gibbs Free Energy 0.197833 Eh
Sum of electronic and zero-point Energies -900.976046 Eh
Sum of electronic and thermal Energies -900.961443 Eh
Sum of electronic and thermal Enthalpies -900.960499 Eh
Sum of electronic and thermal Free Energies -901.018963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3788 4.4011 -0.2419 4.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6993 -95.6308 -83.3323 2.7509 3.0110 -3.2882

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