GENERAL INFO

Title: 000170141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2 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: -1564.64255910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -2.8773 -0.0926 2.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2471 -128.9130 -137.9351 -0.1535 6.0852 0.2746

JOB |

Energies

Energy Value Units
SCF Done: -1564.64256537 Eh
Zero-point correction 0.271018 Eh
Thermal correction to Energy 0.291328 Eh
Thermal correction to Enthalpy 0.292272 Eh
Thermal correction to Gibbs Free Energy 0.221068 Eh
Sum of electronic and zero-point Energies -1564.371548 Eh
Sum of electronic and thermal Energies -1564.351237 Eh
Sum of electronic and thermal Enthalpies -1564.350293 Eh
Sum of electronic and thermal Free Energies -1564.421498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0035 -2.8789 2.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5442 -137.6467 -129.6958 -7.1895 0.0301 0.0165

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