GENERAL INFO

Title: 000144553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 S 3
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: -1584.02317552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.2503 0.7506 1.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8818 -113.3578 -103.5115 -0.0008 0.0008 1.6385

JOB |

Energies

Energy Value Units
SCF Done: -1584.02317102 Eh
Zero-point correction 0.234986 Eh
Thermal correction to Energy 0.250238 Eh
Thermal correction to Enthalpy 0.251182 Eh
Thermal correction to Gibbs Free Energy 0.193984 Eh
Sum of electronic and zero-point Energies -1583.788185 Eh
Sum of electronic and thermal Energies -1583.772933 Eh
Sum of electronic and thermal Enthalpies -1583.771989 Eh
Sum of electronic and thermal Free Energies -1583.829187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.2458 -0.7580 1.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8818 -113.0476 -103.4493 -0.0052 0.0003 1.7151

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