GENERAL INFO

Title: 000087436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55912
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: -686.339882253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8902 2.8077 1.3159 4.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2601 -57.2928 -54.1842 5.4248 3.1094 -0.3655

JOB |

Energies

Energy Value Units
SCF Done: -686.339869218 Eh
Zero-point correction 0.135908 Eh
Thermal correction to Energy 0.144793 Eh
Thermal correction to Enthalpy 0.145737 Eh
Thermal correction to Gibbs Free Energy 0.100164 Eh
Sum of electronic and zero-point Energies -686.203961 Eh
Sum of electronic and thermal Energies -686.195076 Eh
Sum of electronic and thermal Enthalpies -686.194132 Eh
Sum of electronic and thermal Free Energies -686.239705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3892 2.5459 -0.0450 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6221 -54.3014 -54.2907 -2.4072 -0.0964 -1.2322

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