GENERAL INFO

Title: 000051108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 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: -1219.35823269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1019 -0.9011 0.0427 3.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8317 -82.5375 -95.5415 5.9515 -0.9330 -3.1028

JOB |

Energies

Energy Value Units
SCF Done: -1219.35827036 Eh
Zero-point correction 0.151206 Eh
Thermal correction to Energy 0.162096 Eh
Thermal correction to Enthalpy 0.163040 Eh
Thermal correction to Gibbs Free Energy 0.112738 Eh
Sum of electronic and zero-point Energies -1219.207064 Eh
Sum of electronic and thermal Energies -1219.196175 Eh
Sum of electronic and thermal Enthalpies -1219.195231 Eh
Sum of electronic and thermal Free Energies -1219.245532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0979 0.9144 -0.0280 3.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5885 -82.0183 -96.1882 5.5625 -0.1268 0.5797

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