GENERAL INFO

Title: 000284491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18S2
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: -1377.54913409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0218 -1.1259 1.1002 1.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9578 -110.3679 -114.3722 3.6607 0.0889 0.3545

JOB |

Energies

Energy Value Units
SCF Done: -1377.54906479 Eh
Zero-point correction 0.281361 Eh
Thermal correction to Energy 0.300148 Eh
Thermal correction to Enthalpy 0.301092 Eh
Thermal correction to Gibbs Free Energy 0.233199 Eh
Sum of electronic and zero-point Energies -1377.267704 Eh
Sum of electronic and thermal Energies -1377.248917 Eh
Sum of electronic and thermal Enthalpies -1377.247973 Eh
Sum of electronic and thermal Free Energies -1377.315866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9302 1.6148 -0.2254 1.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2647 -111.9275 -112.8192 -3.5225 -2.0511 1.8263

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