GENERAL INFO

Title: 000106143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -1369.93112590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0729 -0.3291 0.8917 5.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2894 -139.5543 -133.5488 -17.9102 0.9059 0.8381

JOB |

Energies

Energy Value Units
SCF Done: -1369.93114919 Eh
Zero-point correction 0.257669 Eh
Thermal correction to Energy 0.276809 Eh
Thermal correction to Enthalpy 0.277753 Eh
Thermal correction to Gibbs Free Energy 0.210042 Eh
Sum of electronic and zero-point Energies -1369.673480 Eh
Sum of electronic and thermal Energies -1369.654341 Eh
Sum of electronic and thermal Enthalpies -1369.653396 Eh
Sum of electronic and thermal Free Energies -1369.721107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0445 0.2615 1.0586 5.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4737 -138.1095 -133.9007 -17.4345 -5.1630 -1.6262

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