GENERAL INFO

Title: 000031579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20123
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: -918.284511524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1281 -2.2694 0.1157 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6379 -85.9675 -94.5040 -0.1916 0.9998 1.3308

JOB |

Energies

Energy Value Units
SCF Done: -918.284512655 Eh
Zero-point correction 0.238906 Eh
Thermal correction to Energy 0.253209 Eh
Thermal correction to Enthalpy 0.254153 Eh
Thermal correction to Gibbs Free Energy 0.196648 Eh
Sum of electronic and zero-point Energies -918.045606 Eh
Sum of electronic and thermal Energies -918.031303 Eh
Sum of electronic and thermal Enthalpies -918.030359 Eh
Sum of electronic and thermal Free Energies -918.087865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4716 2.2256 -0.0627 2.2759

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7304 -85.2606 -94.4247 0.1023 -1.2882 1.3835

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