GENERAL INFO

Title: 000253174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14OS2
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: -1221.93688875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9882 -2.3032 -1.2181 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9351 -89.9571 -86.1398 -6.5158 4.8191 -0.2862

JOB |

Energies

Energy Value Units
SCF Done: -1221.93692721 Eh
Zero-point correction 0.206785 Eh
Thermal correction to Energy 0.221851 Eh
Thermal correction to Enthalpy 0.222795 Eh
Thermal correction to Gibbs Free Energy 0.162839 Eh
Sum of electronic and zero-point Energies -1221.730142 Eh
Sum of electronic and thermal Energies -1221.715077 Eh
Sum of electronic and thermal Enthalpies -1221.714132 Eh
Sum of electronic and thermal Free Energies -1221.774088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0930 1.4386 2.0207 3.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3517 -86.8164 -89.1515 3.5108 -5.9068 -0.2346

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