GENERAL INFO

Title: 000039070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26500
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: -686.357951734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2133 -1.0768 -0.2475 1.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4662 -53.6032 -57.9536 2.8900 -0.4470 -0.3896

JOB |

Energies

Energy Value Units
SCF Done: -686.357960124 Eh
Zero-point correction 0.137049 Eh
Thermal correction to Energy 0.145463 Eh
Thermal correction to Enthalpy 0.146408 Eh
Thermal correction to Gibbs Free Energy 0.103018 Eh
Sum of electronic and zero-point Energies -686.220911 Eh
Sum of electronic and thermal Energies -686.212497 Eh
Sum of electronic and thermal Enthalpies -686.211552 Eh
Sum of electronic and thermal Free Energies -686.254942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1814 -1.0977 -0.1671 1.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5062 -53.6854 -57.9072 3.0989 -0.5306 -0.7347

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