GENERAL INFO

Title: 000117062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -993.605040324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8825 1.3897 0.2950 5.0850

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9876 -71.0835 -102.5135 4.6853 1.8558 1.4132

JOB |

Energies

Energy Value Units
SCF Done: -993.604985990 Eh
Zero-point correction 0.243070 Eh
Thermal correction to Energy 0.256934 Eh
Thermal correction to Enthalpy 0.257878 Eh
Thermal correction to Gibbs Free Energy 0.202727 Eh
Sum of electronic and zero-point Energies -993.361916 Eh
Sum of electronic and thermal Energies -993.348052 Eh
Sum of electronic and thermal Enthalpies -993.347108 Eh
Sum of electronic and thermal Free Energies -993.402259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4121 1.8694 -0.4177 3.9130

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1307 -70.2036 -102.4460 -5.9610 1.7124 -2.1111

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