GENERAL INFO

Title: 000186503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 O 4 S 1
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: -1372.13116574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0300 4.7586 1.1248 5.2944

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4180 -145.9557 -140.3295 -2.2314 -12.6384 -5.9816

JOB |

Energies

Energy Value Units
SCF Done: -1372.13122859 Eh
Zero-point correction 0.297463 Eh
Thermal correction to Energy 0.319548 Eh
Thermal correction to Enthalpy 0.320492 Eh
Thermal correction to Gibbs Free Energy 0.243664 Eh
Sum of electronic and zero-point Energies -1371.833766 Eh
Sum of electronic and thermal Energies -1371.811680 Eh
Sum of electronic and thermal Enthalpies -1371.810736 Eh
Sum of electronic and thermal Free Energies -1371.887564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9337 5.0319 -1.3554 5.2942

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1294 -143.7232 -138.9100 -5.1830 -12.2881 8.8058

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