GENERAL INFO

Title: 000103279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1415.62189827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0132 -4.1088 0.1071 4.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1585 -121.4714 -124.3026 -0.0409 -6.5958 0.1030

JOB |

Energies

Energy Value Units
SCF Done: -1415.62188954 Eh
Zero-point correction 0.287864 Eh
Thermal correction to Energy 0.307427 Eh
Thermal correction to Enthalpy 0.308371 Eh
Thermal correction to Gibbs Free Energy 0.235650 Eh
Sum of electronic and zero-point Energies -1415.334026 Eh
Sum of electronic and thermal Energies -1415.314462 Eh
Sum of electronic and thermal Enthalpies -1415.313518 Eh
Sum of electronic and thermal Free Energies -1415.386239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0148 4.1101 -0.0258 4.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0499 -119.2489 -124.4047 0.0507 6.4008 0.1384

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