GENERAL INFO

Title: 000274956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NS
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: -993.234021378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5056 1.2359 -1.5844 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0881 -88.8678 -106.8508 -1.0452 -7.5267 1.9910

JOB |

Energies

Energy Value Units
SCF Done: -993.234041958 Eh
Zero-point correction 0.228865 Eh
Thermal correction to Energy 0.242414 Eh
Thermal correction to Enthalpy 0.243359 Eh
Thermal correction to Gibbs Free Energy 0.188975 Eh
Sum of electronic and zero-point Energies -993.005177 Eh
Sum of electronic and thermal Energies -992.991628 Eh
Sum of electronic and thermal Enthalpies -992.990683 Eh
Sum of electronic and thermal Free Energies -993.045067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4874 -1.1478 1.6984 4.9334

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9001 -88.7844 -107.0043 1.9902 6.7367 0.3439

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