GENERAL INFO

Title: 000291183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15NO2S
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: -1372.88579558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9073 -6.9708 -3.6016 7.8986

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5986 -157.8337 -142.2638 -2.8112 -11.9208 -10.1672

JOB |

Energies

Energy Value Units
SCF Done: -1372.88580096 Eh
Zero-point correction 0.292746 Eh
Thermal correction to Energy 0.312733 Eh
Thermal correction to Enthalpy 0.313677 Eh
Thermal correction to Gibbs Free Energy 0.241640 Eh
Sum of electronic and zero-point Energies -1372.593055 Eh
Sum of electronic and thermal Energies -1372.573068 Eh
Sum of electronic and thermal Enthalpies -1372.572124 Eh
Sum of electronic and thermal Free Energies -1372.644161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2510 -7.1155 3.1921 7.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9978 -156.5449 -141.4111 2.1161 -11.0838 8.9091

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