GENERAL INFO

Title: 000110922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -788.085985809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 1.6729 1.1497 2.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7996 -76.9764 -75.7382 -2.6778 -0.4065 -2.1147

JOB |

Energies

Energy Value Units
SCF Done: -788.086206678 Eh
Zero-point correction 0.234300 Eh
Thermal correction to Energy 0.245559 Eh
Thermal correction to Enthalpy 0.246503 Eh
Thermal correction to Gibbs Free Energy 0.198490 Eh
Sum of electronic and zero-point Energies -787.851906 Eh
Sum of electronic and thermal Energies -787.840648 Eh
Sum of electronic and thermal Enthalpies -787.839704 Eh
Sum of electronic and thermal Free Energies -787.887717 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 1.8380 0.8621 2.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8127 -77.0377 -75.0057 -2.5943 0.0760 -1.5625

Report data Creative Commons License
This HTML file Creative Commons License