GENERAL INFO

Title: 000038772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1298.06999796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0793 -1.5197 -0.1594 1.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5467 -93.0521 -106.5061 -9.9380 -2.8577 3.5548

JOB |

Energies

Energy Value Units
SCF Done: -1298.07004919 Eh
Zero-point correction 0.222739 Eh
Thermal correction to Energy 0.237079 Eh
Thermal correction to Enthalpy 0.238023 Eh
Thermal correction to Gibbs Free Energy 0.181108 Eh
Sum of electronic and zero-point Energies -1297.847310 Eh
Sum of electronic and thermal Energies -1297.832971 Eh
Sum of electronic and thermal Enthalpies -1297.832026 Eh
Sum of electronic and thermal Free Energies -1297.888941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0194 1.5267 0.0900 1.5295

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8584 -92.9715 -107.2445 -10.0485 1.8043 -1.3843

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