GENERAL INFO

Title: 000256960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S
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: -1143.76823979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4034 -3.5834 1.1902 4.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3620 -107.9763 -101.5177 10.6878 -0.2043 5.1327

JOB |

Energies

Energy Value Units
SCF Done: -1143.76818872 Eh
Zero-point correction 0.251359 Eh
Thermal correction to Energy 0.269003 Eh
Thermal correction to Enthalpy 0.269947 Eh
Thermal correction to Gibbs Free Energy 0.204258 Eh
Sum of electronic and zero-point Energies -1143.516830 Eh
Sum of electronic and thermal Energies -1143.499185 Eh
Sum of electronic and thermal Enthalpies -1143.498241 Eh
Sum of electronic and thermal Free Energies -1143.563931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5015 3.6450 0.7028 4.4763

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4552 -108.8975 -100.6222 10.1082 -1.1877 -3.9892

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