GENERAL INFO

Title: 000095747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 N 1 O 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: -1106.41451919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1969 -2.3028 0.4065 3.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7048 -98.1928 -117.9211 5.0672 -0.6682 -3.7008

JOB |

Energies

Energy Value Units
SCF Done: -1106.41444608 Eh
Zero-point correction 0.238932 Eh
Thermal correction to Energy 0.254402 Eh
Thermal correction to Enthalpy 0.255347 Eh
Thermal correction to Gibbs Free Energy 0.195257 Eh
Sum of electronic and zero-point Energies -1106.175514 Eh
Sum of electronic and thermal Energies -1106.160044 Eh
Sum of electronic and thermal Enthalpies -1106.159099 Eh
Sum of electronic and thermal Free Energies -1106.219189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5620 1.9344 -0.0154 3.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0311 -99.7583 -118.5950 2.7298 -0.0400 -0.0283

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