GENERAL INFO

Title: 000072706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45728
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 S 3
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: -1462.73151811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9637 -0.7838 -0.0010 4.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8132 -76.9932 -83.7651 3.4284 0.0080 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1462.73148244 Eh
Zero-point correction 0.087494 Eh
Thermal correction to Energy 0.096136 Eh
Thermal correction to Enthalpy 0.097081 Eh
Thermal correction to Gibbs Free Energy 0.052835 Eh
Sum of electronic and zero-point Energies -1462.643989 Eh
Sum of electronic and thermal Energies -1462.635346 Eh
Sum of electronic and thermal Enthalpies -1462.634402 Eh
Sum of electronic and thermal Free Energies -1462.678647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0349 0.2191 0.0002 4.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7162 -76.1232 -83.7654 -4.0106 -0.0048 -0.0035

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