GENERAL INFO

Title: 000138659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -839.809679731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0877 -0.0022 -0.4634 4.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1671 -70.6763 -81.1444 0.0003 -0.6480 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -839.809670509 Eh
Zero-point correction 0.180665 Eh
Thermal correction to Energy 0.192884 Eh
Thermal correction to Enthalpy 0.193828 Eh
Thermal correction to Gibbs Free Energy 0.140972 Eh
Sum of electronic and zero-point Energies -839.629005 Eh
Sum of electronic and thermal Energies -839.616786 Eh
Sum of electronic and thermal Enthalpies -839.615842 Eh
Sum of electronic and thermal Free Energies -839.668698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1131 -0.0015 0.0848 4.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6678 -70.6760 -81.0740 -0.0052 0.2956 0.0002

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