GENERAL INFO

Title: 000069036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 4 S 2
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: -1637.36579707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0173 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3490 -158.1970 -130.7829 -27.6188 -0.0037 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -1637.36580949 Eh
Zero-point correction 0.247550 Eh
Thermal correction to Energy 0.267931 Eh
Thermal correction to Enthalpy 0.268875 Eh
Thermal correction to Gibbs Free Energy 0.194061 Eh
Sum of electronic and zero-point Energies -1637.118259 Eh
Sum of electronic and thermal Energies -1637.097879 Eh
Sum of electronic and thermal Enthalpies -1637.096934 Eh
Sum of electronic and thermal Free Energies -1637.171749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0173 0.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2630 -157.2823 -130.7829 28.9588 0.0063 -0.0064

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