GENERAL INFO

Title: 000224611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13NO3S
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: -1294.78519225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5080 2.1003 0.1728 2.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0014 -122.7287 -126.2245 4.3738 2.4473 4.2195

JOB |

Energies

Energy Value Units
SCF Done: -1294.78520360 Eh
Zero-point correction 0.252830 Eh
Thermal correction to Energy 0.271014 Eh
Thermal correction to Enthalpy 0.271959 Eh
Thermal correction to Gibbs Free Energy 0.204680 Eh
Sum of electronic and zero-point Energies -1294.532374 Eh
Sum of electronic and thermal Energies -1294.514189 Eh
Sum of electronic and thermal Enthalpies -1294.513245 Eh
Sum of electronic and thermal Free Energies -1294.580523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1102 2.3231 -0.2930 2.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3896 -122.5155 -127.5177 3.5788 2.6120 2.5747

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