GENERAL INFO

Title: 000070370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 1 S 1
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: -1019.03471277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9736 2.0927 -0.8938 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4569 -113.1615 -106.6601 4.9542 0.9661 4.7379

JOB |

Energies

Energy Value Units
SCF Done: -1019.03468573 Eh
Zero-point correction 0.321009 Eh
Thermal correction to Energy 0.340135 Eh
Thermal correction to Enthalpy 0.341079 Eh
Thermal correction to Gibbs Free Energy 0.275664 Eh
Sum of electronic and zero-point Energies -1018.713676 Eh
Sum of electronic and thermal Energies -1018.694551 Eh
Sum of electronic and thermal Enthalpies -1018.693607 Eh
Sum of electronic and thermal Free Energies -1018.759021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9838 -2.0035 1.0606 3.0124

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4529 -111.1685 -107.7224 -5.4852 -0.6001 5.2634

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