GENERAL INFO

Title: 000092715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -996.004036647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8750 0.3404 0.7698 2.0552

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5002 -75.7797 -102.9804 -6.5831 -2.4575 4.9990

JOB |

Energies

Energy Value Units
SCF Done: -996.004019923 Eh
Zero-point correction 0.285499 Eh
Thermal correction to Energy 0.302040 Eh
Thermal correction to Enthalpy 0.302984 Eh
Thermal correction to Gibbs Free Energy 0.240826 Eh
Sum of electronic and zero-point Energies -995.718521 Eh
Sum of electronic and thermal Energies -995.701980 Eh
Sum of electronic and thermal Enthalpies -995.701036 Eh
Sum of electronic and thermal Free Energies -995.763194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2947 -0.8703 -0.0784 0.9222

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8806 -75.3730 -103.7073 -5.9505 0.2904 -2.8057

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