GENERAL INFO

Title: 000266448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165880
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: -993.140041050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2981 -0.7153 1.1356 6.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2833 -89.9491 -106.9372 7.2959 -10.6712 4.2746

JOB |

Energies

Energy Value Units
SCF Done: -993.140033006 Eh
Zero-point correction 0.224943 Eh
Thermal correction to Energy 0.240861 Eh
Thermal correction to Enthalpy 0.241805 Eh
Thermal correction to Gibbs Free Energy 0.180419 Eh
Sum of electronic and zero-point Energies -992.915090 Eh
Sum of electronic and thermal Energies -992.899172 Eh
Sum of electronic and thermal Enthalpies -992.898228 Eh
Sum of electronic and thermal Free Energies -992.959614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1105 0.2924 -2.0115 6.4397

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7486 -88.9236 -110.9155 -5.0226 11.7446 3.8806

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