GENERAL INFO

Title: 000279150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO3S
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: -1180.62972540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4356 -1.7744 -0.4712 1.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8005 -118.8546 -116.3140 -3.3968 -2.1640 -3.8478

JOB |

Energies

Energy Value Units
SCF Done: -1180.62973006 Eh
Zero-point correction 0.235742 Eh
Thermal correction to Energy 0.251971 Eh
Thermal correction to Enthalpy 0.252915 Eh
Thermal correction to Gibbs Free Energy 0.192272 Eh
Sum of electronic and zero-point Energies -1180.393988 Eh
Sum of electronic and thermal Energies -1180.377760 Eh
Sum of electronic and thermal Enthalpies -1180.376815 Eh
Sum of electronic and thermal Free Energies -1180.437458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4558 -1.8243 -0.1565 1.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0620 -120.5798 -115.0566 -4.5285 -1.6155 -3.0873

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