GENERAL INFO

Title: 000140503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -879.046425309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7926 0.0429 -0.2982 4.8020

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4720 -79.2652 -88.3700 0.1976 -0.8552 0.1279

JOB |

Energies

Energy Value Units
SCF Done: -879.046416328 Eh
Zero-point correction 0.209614 Eh
Thermal correction to Energy 0.223044 Eh
Thermal correction to Enthalpy 0.223989 Eh
Thermal correction to Gibbs Free Energy 0.168420 Eh
Sum of electronic and zero-point Energies -878.836802 Eh
Sum of electronic and thermal Energies -878.823372 Eh
Sum of electronic and thermal Enthalpies -878.822428 Eh
Sum of electronic and thermal Free Energies -878.877996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8021 0.0119 -0.0022 4.8022

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9363 -79.2621 -88.3194 -0.0328 0.0234 0.0005

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