GENERAL INFO

Title: 000030757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -995.491385448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6105 0.6003 2.4848 2.6282

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2368 -96.0768 -102.2682 3.7388 0.5444 0.1870

JOB |

Energies

Energy Value Units
SCF Done: -995.491429139 Eh
Zero-point correction 0.271608 Eh
Thermal correction to Energy 0.287254 Eh
Thermal correction to Enthalpy 0.288198 Eh
Thermal correction to Gibbs Free Energy 0.228927 Eh
Sum of electronic and zero-point Energies -995.219821 Eh
Sum of electronic and thermal Energies -995.204175 Eh
Sum of electronic and thermal Enthalpies -995.203231 Eh
Sum of electronic and thermal Free Energies -995.262502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4811 0.4002 -2.5534 2.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3979 -97.0907 -101.8374 -3.9013 0.7980 -0.1633

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