GENERAL INFO

Title: 000041130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -826.150217131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2528 0.6679 1.7105 1.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5626 -78.1639 -84.0213 -4.0731 -0.5466 -5.7684

JOB |

Energies

Energy Value Units
SCF Done: -826.150165483 Eh
Zero-point correction 0.237610 Eh
Thermal correction to Energy 0.250522 Eh
Thermal correction to Enthalpy 0.251466 Eh
Thermal correction to Gibbs Free Energy 0.196706 Eh
Sum of electronic and zero-point Energies -825.912556 Eh
Sum of electronic and thermal Energies -825.899644 Eh
Sum of electronic and thermal Enthalpies -825.898699 Eh
Sum of electronic and thermal Free Energies -825.953460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2559 0.7675 -1.6676 1.8535

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4850 -78.7989 -83.0112 4.2429 -0.6318 5.9678

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