GENERAL INFO

Title: 000286930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185218
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5S
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: -1447.19138241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8699 -2.2355 2.7788 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3435 -169.2209 -142.4040 4.7007 -14.9194 -5.8428

JOB |

Energies

Energy Value Units
SCF Done: -1447.19124364 Eh
Zero-point correction 0.298675 Eh
Thermal correction to Energy 0.320978 Eh
Thermal correction to Enthalpy 0.321922 Eh
Thermal correction to Gibbs Free Energy 0.246446 Eh
Sum of electronic and zero-point Energies -1446.892568 Eh
Sum of electronic and thermal Energies -1446.870266 Eh
Sum of electronic and thermal Enthalpies -1446.869322 Eh
Sum of electronic and thermal Free Energies -1446.944798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0649 2.4129 2.5539 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6274 -163.8169 -146.8543 14.5695 10.5273 9.9219

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