GENERAL INFO

Title: 000262385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO5S
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: -1560.17262563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0710 0.3807 1.3497 1.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2154 -159.9989 -167.4463 -7.5666 9.3655 3.5976

JOB |

Energies

Energy Value Units
SCF Done: -1560.17273081 Eh
Zero-point correction 0.295048 Eh
Thermal correction to Energy 0.319207 Eh
Thermal correction to Enthalpy 0.320152 Eh
Thermal correction to Gibbs Free Energy 0.237332 Eh
Sum of electronic and zero-point Energies -1559.877683 Eh
Sum of electronic and thermal Energies -1559.853523 Eh
Sum of electronic and thermal Enthalpies -1559.852579 Eh
Sum of electronic and thermal Free Energies -1559.935399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0897 0.1307 -1.3951 1.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3057 -163.1234 -164.4230 11.0521 -4.6625 5.0365

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