GENERAL INFO

Title: 000038914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 1 O 4 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: -1485.24135128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4247 -2.4773 -0.0333 2.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1616 -138.3337 -154.3949 -18.1512 0.1895 -0.1149

JOB |

Energies

Energy Value Units
SCF Done: -1485.24131863 Eh
Zero-point correction 0.293502 Eh
Thermal correction to Energy 0.316743 Eh
Thermal correction to Enthalpy 0.317687 Eh
Thermal correction to Gibbs Free Energy 0.234663 Eh
Sum of electronic and zero-point Energies -1484.947816 Eh
Sum of electronic and thermal Energies -1484.924575 Eh
Sum of electronic and thermal Enthalpies -1484.923631 Eh
Sum of electronic and thermal Free Energies -1485.006655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5487 2.3973 -0.1598 2.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0904 -139.9260 -154.3546 -17.2591 0.9354 -0.7553

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