GENERAL INFO

Title: 000040380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 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: -686.362077354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1051 -0.1265 -0.3035 2.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0976 -53.4928 -57.1506 -4.0945 -1.0354 1.1739

JOB |

Energies

Energy Value Units
SCF Done: -686.362088096 Eh
Zero-point correction 0.136295 Eh
Thermal correction to Energy 0.145219 Eh
Thermal correction to Enthalpy 0.146163 Eh
Thermal correction to Gibbs Free Energy 0.101459 Eh
Sum of electronic and zero-point Energies -686.225793 Eh
Sum of electronic and thermal Energies -686.216870 Eh
Sum of electronic and thermal Enthalpies -686.215925 Eh
Sum of electronic and thermal Free Energies -686.260630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0800 0.3447 -0.3068 2.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1590 -52.4303 -57.3860 -4.3022 0.4252 -0.7215

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