GENERAL INFO

Title: 000142007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1581.69361908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 -5.3749 -0.1813 5.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6901 -103.4683 -101.8254 -0.0030 0.0010 0.5141

JOB |

Energies

Energy Value Units
SCF Done: -1581.69360622 Eh
Zero-point correction 0.193070 Eh
Thermal correction to Energy 0.206643 Eh
Thermal correction to Enthalpy 0.207587 Eh
Thermal correction to Gibbs Free Energy 0.152995 Eh
Sum of electronic and zero-point Energies -1581.500536 Eh
Sum of electronic and thermal Energies -1581.486963 Eh
Sum of electronic and thermal Enthalpies -1581.486019 Eh
Sum of electronic and thermal Free Energies -1581.540611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 5.3739 -0.2160 5.3783

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6902 -98.1192 -101.8418 0.0005 -0.0016 -0.3203

Report data Creative Commons License
This HTML file Creative Commons License