GENERAL INFO

Title: 000206569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123987
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: -1259.30628256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4813 -8.0059 -3.0312 9.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7085 -123.5587 -116.4221 1.1490 8.2707 -4.0102

JOB |

Energies

Energy Value Units
SCF Done: -1259.30631410 Eh
Zero-point correction 0.304910 Eh
Thermal correction to Energy 0.326054 Eh
Thermal correction to Enthalpy 0.326999 Eh
Thermal correction to Gibbs Free Energy 0.251350 Eh
Sum of electronic and zero-point Energies -1259.001404 Eh
Sum of electronic and thermal Energies -1258.980260 Eh
Sum of electronic and thermal Enthalpies -1258.979316 Eh
Sum of electronic and thermal Free Energies -1259.054964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4851 -8.3100 -2.0490 9.2413

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6302 -126.2056 -116.1417 4.1255 8.4531 -1.5496

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