GENERAL INFO

Title: 000054862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1032.44894750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5711 2.0434 0.0059 2.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0516 -95.8152 -102.8171 3.2917 -4.1472 1.3581

JOB |

Energies

Energy Value Units
SCF Done: -1032.44894378 Eh
Zero-point correction 0.259090 Eh
Thermal correction to Energy 0.273853 Eh
Thermal correction to Enthalpy 0.274798 Eh
Thermal correction to Gibbs Free Energy 0.217545 Eh
Sum of electronic and zero-point Energies -1032.189854 Eh
Sum of electronic and thermal Energies -1032.175090 Eh
Sum of electronic and thermal Enthalpies -1032.174146 Eh
Sum of electronic and thermal Free Energies -1032.231398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7845 1.9523 -0.2732 2.1217

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6848 -95.3318 -102.4200 -2.5003 -3.7637 -1.4603

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