GENERAL INFO

Title: 000039771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26036
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: -1106.43119806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3574 0.5876 1.8538 4.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0289 -111.5501 -107.6380 -8.4909 7.5459 5.3741

JOB |

Energies

Energy Value Units
SCF Done: -1106.43119796 Eh
Zero-point correction 0.240927 Eh
Thermal correction to Energy 0.255963 Eh
Thermal correction to Enthalpy 0.256907 Eh
Thermal correction to Gibbs Free Energy 0.198113 Eh
Sum of electronic and zero-point Energies -1106.190271 Eh
Sum of electronic and thermal Energies -1106.175235 Eh
Sum of electronic and thermal Enthalpies -1106.174291 Eh
Sum of electronic and thermal Free Energies -1106.233085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3869 0.8143 1.6913 4.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3376 -109.5598 -109.5719 -6.6954 8.3794 6.1862

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