GENERAL INFO

Title: 000121729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 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: -669.109606458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0755 0.3697 -0.1020 0.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5180 -51.7644 -60.1999 -0.8500 -0.1045 0.4789

JOB |

Energies

Energy Value Units
SCF Done: -669.109610586 Eh
Zero-point correction 0.125257 Eh
Thermal correction to Energy 0.133322 Eh
Thermal correction to Enthalpy 0.134267 Eh
Thermal correction to Gibbs Free Energy 0.091533 Eh
Sum of electronic and zero-point Energies -668.984353 Eh
Sum of electronic and thermal Energies -668.976288 Eh
Sum of electronic and thermal Enthalpies -668.975344 Eh
Sum of electronic and thermal Free Energies -669.018078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0406 0.3685 0.1244 0.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7205 -51.3852 -60.2356 1.2298 -0.0513 0.0440

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