GENERAL INFO

Title: 000219173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO4S
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: -1259.15736653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4035 -1.6721 -4.5489 5.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2407 -123.1745 -126.0126 5.6519 -14.6873 3.8061

JOB |

Energies

Energy Value Units
SCF Done: -1259.15727433 Eh
Zero-point correction 0.301317 Eh
Thermal correction to Energy 0.322942 Eh
Thermal correction to Enthalpy 0.323886 Eh
Thermal correction to Gibbs Free Energy 0.248656 Eh
Sum of electronic and zero-point Energies -1258.855958 Eh
Sum of electronic and thermal Energies -1258.834332 Eh
Sum of electronic and thermal Enthalpies -1258.833388 Eh
Sum of electronic and thermal Free Energies -1258.908618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0620 0.1255 5.0002 5.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0515 -124.4383 -125.7332 -12.2251 -9.4721 -2.4557

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