GENERAL INFO

Title: 000069282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 2 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: -1089.26367406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 0.0001 4.1399 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0300 -102.2066 -106.7935 0.0005 0.0057 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1089.26367406 Eh
Zero-point correction 0.240195 Eh
Thermal correction to Energy 0.256622 Eh
Thermal correction to Enthalpy 0.257566 Eh
Thermal correction to Gibbs Free Energy 0.192274 Eh
Sum of electronic and zero-point Energies -1089.023479 Eh
Sum of electronic and thermal Energies -1089.007052 Eh
Sum of electronic and thermal Enthalpies -1089.006108 Eh
Sum of electronic and thermal Free Energies -1089.071400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 -0.0001 4.1399 4.1399

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0300 -102.2066 -106.9462 0.0000 -0.0036 0.0001

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