GENERAL INFO

Title: 000285633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO3S
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: -1261.33812667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0158 -5.3872 1.5546 5.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5883 -131.3609 -128.2567 24.7523 3.9840 3.9078

JOB |

Energies

Energy Value Units
SCF Done: -1261.33807581 Eh
Zero-point correction 0.333335 Eh
Thermal correction to Energy 0.353552 Eh
Thermal correction to Enthalpy 0.354496 Eh
Thermal correction to Gibbs Free Energy 0.281076 Eh
Sum of electronic and zero-point Energies -1261.004741 Eh
Sum of electronic and thermal Energies -1260.984524 Eh
Sum of electronic and thermal Enthalpies -1260.983580 Eh
Sum of electronic and thermal Free Energies -1261.057000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1186 5.1495 -2.1202 5.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7921 -129.4025 -129.5485 -24.8322 -0.7916 3.8259

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