GENERAL INFO

Title: 000220987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2S
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: -1089.25723571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3802 -1.4361 6.3208 6.4930

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5875 -101.9088 -121.6208 2.9876 4.8007 4.9132

JOB |

Energies

Energy Value Units
SCF Done: -1089.25718069 Eh
Zero-point correction 0.239336 Eh
Thermal correction to Energy 0.256077 Eh
Thermal correction to Enthalpy 0.257021 Eh
Thermal correction to Gibbs Free Energy 0.193677 Eh
Sum of electronic and zero-point Energies -1089.017845 Eh
Sum of electronic and thermal Energies -1089.001104 Eh
Sum of electronic and thermal Enthalpies -1089.000160 Eh
Sum of electronic and thermal Free Energies -1089.063504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4314 0.4022 -6.4660 6.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9201 -101.5792 -121.0622 -2.2218 4.2293 1.2767

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