GENERAL INFO

Title: 000261559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4S
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: -1372.14521088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4262 -3.7940 0.1885 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3298 -140.6601 -127.7460 -29.5473 15.2655 -6.6501

JOB |

Energies

Energy Value Units
SCF Done: -1372.14514362 Eh
Zero-point correction 0.296315 Eh
Thermal correction to Energy 0.317177 Eh
Thermal correction to Enthalpy 0.318122 Eh
Thermal correction to Gibbs Free Energy 0.244256 Eh
Sum of electronic and zero-point Energies -1371.848828 Eh
Sum of electronic and thermal Energies -1371.827966 Eh
Sum of electronic and thermal Enthalpies -1371.827022 Eh
Sum of electronic and thermal Free Energies -1371.900888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9497 2.8227 -2.3962 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3660 -139.0152 -142.0657 -27.2850 6.8289 9.6982

Report data Creative Commons License
This HTML file Creative Commons License