GENERAL INFO

Title: 000181266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -878.199520670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2109 1.4109 0.6440 2.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8906 -56.2006 -81.4717 4.0231 2.9895 -1.1885

JOB |

Energies

Energy Value Units
SCF Done: -878.199526298 Eh
Zero-point correction 0.200826 Eh
Thermal correction to Energy 0.213028 Eh
Thermal correction to Enthalpy 0.213972 Eh
Thermal correction to Gibbs Free Energy 0.162003 Eh
Sum of electronic and zero-point Energies -877.998700 Eh
Sum of electronic and thermal Energies -877.986499 Eh
Sum of electronic and thermal Enthalpies -877.985555 Eh
Sum of electronic and thermal Free Energies -878.037523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8815 0.7270 -0.6685 2.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3407 -55.2544 -81.5448 -4.4290 2.4008 1.3162

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