GENERAL INFO

Title: 000177794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -1256.06865223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -1.2194 0.0002 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2424 -90.0561 -99.1489 -0.0010 2.2609 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1256.06865084 Eh
Zero-point correction 0.131059 Eh
Thermal correction to Energy 0.143877 Eh
Thermal correction to Enthalpy 0.144821 Eh
Thermal correction to Gibbs Free Energy 0.087680 Eh
Sum of electronic and zero-point Energies -1255.937592 Eh
Sum of electronic and thermal Energies -1255.924774 Eh
Sum of electronic and thermal Enthalpies -1255.923830 Eh
Sum of electronic and thermal Free Energies -1255.980971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 1.2194 0.0002 1.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3362 -89.5847 -99.0550 -0.0006 -3.0225 -0.0001

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