GENERAL INFO

Title: 000002940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 O 1 S 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1298.74269413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3052 -3.1120 -0.3881 16.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4238 -113.0338 -106.3323 9.5652 4.4000 4.6707

JOB |

Energies

Energy Value Units
SCF Done: -1298.74275377 Eh
Zero-point correction 0.238014 Eh
Thermal correction to Energy 0.250252 Eh
Thermal correction to Enthalpy 0.251196 Eh
Thermal correction to Gibbs Free Energy 0.198373 Eh
Sum of electronic and zero-point Energies -1298.504740 Eh
Sum of electronic and thermal Energies -1298.492502 Eh
Sum of electronic and thermal Enthalpies -1298.491558 Eh
Sum of electronic and thermal Free Energies -1298.544381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.1283 -1.6197 0.0173 14.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7821 -114.1410 -103.5716 2.5204 1.4287 2.5873

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