GENERAL INFO

Title: 000084712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -840.176399929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2432 -0.2342 -0.3979 3.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8619 -57.2705 -78.0713 0.5480 -2.3131 1.4827

JOB |

Energies

Energy Value Units
SCF Done: -840.176401004 Eh
Zero-point correction 0.196462 Eh
Thermal correction to Energy 0.207750 Eh
Thermal correction to Enthalpy 0.208694 Eh
Thermal correction to Gibbs Free Energy 0.159532 Eh
Sum of electronic and zero-point Energies -839.979939 Eh
Sum of electronic and thermal Energies -839.968651 Eh
Sum of electronic and thermal Enthalpies -839.967707 Eh
Sum of electronic and thermal Free Energies -840.016869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4465 1.0401 -0.5105 2.7070

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7627 -57.1190 -78.0304 -0.0442 2.0400 -1.8909

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