GENERAL INFO

Title: 000025118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 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: -918.271348216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9368 1.4491 0.3606 1.7628

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7634 -86.8155 -94.9389 0.6142 0.7768 -0.6381

JOB |

Energies

Energy Value Units
SCF Done: -918.271316635 Eh
Zero-point correction 0.239094 Eh
Thermal correction to Energy 0.252834 Eh
Thermal correction to Enthalpy 0.253778 Eh
Thermal correction to Gibbs Free Energy 0.197314 Eh
Sum of electronic and zero-point Energies -918.032222 Eh
Sum of electronic and thermal Energies -918.018483 Eh
Sum of electronic and thermal Enthalpies -918.017539 Eh
Sum of electronic and thermal Free Energies -918.074003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1179 1.3217 0.3339 1.7629

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9467 -86.2310 -94.9308 0.5698 0.8275 -0.7058

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