GENERAL INFO

Title: 000103531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 S 3
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: -1673.81532480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0312 3.2968 -0.3323 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2906 -100.1265 -116.2913 -1.0281 -1.1187 0.5300

JOB |

Energies

Energy Value Units
SCF Done: -1673.81533439 Eh
Zero-point correction 0.191239 Eh
Thermal correction to Energy 0.205869 Eh
Thermal correction to Enthalpy 0.206813 Eh
Thermal correction to Gibbs Free Energy 0.148547 Eh
Sum of electronic and zero-point Energies -1673.624095 Eh
Sum of electronic and thermal Energies -1673.609465 Eh
Sum of electronic and thermal Enthalpies -1673.608521 Eh
Sum of electronic and thermal Free Energies -1673.666787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7647 3.6138 0.0108 5.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7380 -100.6569 -116.3538 0.9837 -0.0202 0.0249

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