GENERAL INFO

Title: 000077097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -1297.83110851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 3.3931 2.0266 3.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8252 -103.6761 -98.9086 0.0095 -0.0068 -8.8698

JOB |

Energies

Energy Value Units
SCF Done: -1297.83104922 Eh
Zero-point correction 0.207253 Eh
Thermal correction to Energy 0.220735 Eh
Thermal correction to Enthalpy 0.221679 Eh
Thermal correction to Gibbs Free Energy 0.162946 Eh
Sum of electronic and zero-point Energies -1297.623796 Eh
Sum of electronic and thermal Energies -1297.610315 Eh
Sum of electronic and thermal Enthalpies -1297.609370 Eh
Sum of electronic and thermal Free Energies -1297.668103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 3.8624 0.8375 3.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8251 -106.5852 -93.8682 0.0089 -0.0077 -5.0377

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