GENERAL INFO

Title: 000146049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -996.777346797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7327 1.7643 1.6484 2.9719

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7586 -102.0793 -104.5014 -3.9145 0.1881 -2.9770

JOB |

Energies

Energy Value Units
SCF Done: -996.777350201 Eh
Zero-point correction 0.299161 Eh
Thermal correction to Energy 0.313302 Eh
Thermal correction to Enthalpy 0.314246 Eh
Thermal correction to Gibbs Free Energy 0.257452 Eh
Sum of electronic and zero-point Energies -996.478190 Eh
Sum of electronic and thermal Energies -996.464048 Eh
Sum of electronic and thermal Enthalpies -996.463104 Eh
Sum of electronic and thermal Free Energies -996.519899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5236 -2.3445 1.0080 2.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9833 -103.1890 -102.3682 -3.9403 -1.2536 2.8688

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