GENERAL INFO

Title: 000142715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 S 1
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: -628.519844768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.7513 -0.0071 1.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4057 -51.2283 -46.7325 -0.0007 1.9682 0.0147

JOB |

Energies

Energy Value Units
SCF Done: -628.519845871 Eh
Zero-point correction 0.071201 Eh
Thermal correction to Energy 0.078718 Eh
Thermal correction to Enthalpy 0.079662 Eh
Thermal correction to Gibbs Free Energy 0.039238 Eh
Sum of electronic and zero-point Energies -628.448644 Eh
Sum of electronic and thermal Energies -628.441128 Eh
Sum of electronic and thermal Enthalpies -628.440184 Eh
Sum of electronic and thermal Free Energies -628.480608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.7512 -0.0005 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3408 -50.1650 -46.7974 -0.0041 -1.8068 0.0017

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