GENERAL INFO

Title: 000002414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 3 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: -1372.08754616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8025 2.7915 1.3615 3.2078

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6400 -140.5024 -144.0144 3.1941 -2.0006 -1.4692

JOB |

Energies

Energy Value Units
SCF Done: -1372.08748023 Eh
Zero-point correction 0.287306 Eh
Thermal correction to Energy 0.307312 Eh
Thermal correction to Enthalpy 0.308257 Eh
Thermal correction to Gibbs Free Energy 0.237486 Eh
Sum of electronic and zero-point Energies -1371.800174 Eh
Sum of electronic and thermal Energies -1371.780168 Eh
Sum of electronic and thermal Enthalpies -1371.779224 Eh
Sum of electronic and thermal Free Energies -1371.849994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5164 2.8790 1.3167 3.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5974 -140.6266 -144.1590 0.4716 -2.9160 -1.6802

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