GENERAL INFO

Title: 000248885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3S
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: -1219.66142789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9119 -5.4335 2.5242 6.0602

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4261 -121.7516 -114.1291 14.4730 -13.3094 1.6983

JOB |

Energies

Energy Value Units
SCF Done: -1219.66136379 Eh
Zero-point correction 0.258641 Eh
Thermal correction to Energy 0.277899 Eh
Thermal correction to Enthalpy 0.278843 Eh
Thermal correction to Gibbs Free Energy 0.208449 Eh
Sum of electronic and zero-point Energies -1219.402723 Eh
Sum of electronic and thermal Energies -1219.383465 Eh
Sum of electronic and thermal Enthalpies -1219.382521 Eh
Sum of electronic and thermal Free Energies -1219.452915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5886 6.0310 0.0374 6.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4379 -123.3301 -114.1849 -17.9645 5.8859 -2.4087

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