GENERAL INFO

Title: 000020522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 3 S 1
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: -1203.64095129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5709 -5.2096 -1.5526 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5478 -122.7656 -121.6746 14.7937 1.1007 -5.9063

JOB |

Energies

Energy Value Units
SCF Done: -1203.64092707 Eh
Zero-point correction 0.271661 Eh
Thermal correction to Energy 0.289660 Eh
Thermal correction to Enthalpy 0.290604 Eh
Thermal correction to Gibbs Free Energy 0.223626 Eh
Sum of electronic and zero-point Energies -1203.369266 Eh
Sum of electronic and thermal Energies -1203.351267 Eh
Sum of electronic and thermal Enthalpies -1203.350323 Eh
Sum of electronic and thermal Free Energies -1203.417301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2156 5.1153 -1.4933 5.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0741 -123.9498 -121.3757 12.1213 -0.7067 5.0503

Report data Creative Commons License
This HTML file Creative Commons License