GENERAL INFO

Title: 000206571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123985
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: -1259.30623066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2348 -5.0982 -1.1542 6.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2710 -127.5603 -122.1713 -10.0811 -23.1035 -2.6065

JOB |

Energies

Energy Value Units
SCF Done: -1259.30621876 Eh
Zero-point correction 0.304442 Eh
Thermal correction to Energy 0.326014 Eh
Thermal correction to Enthalpy 0.326958 Eh
Thermal correction to Gibbs Free Energy 0.249908 Eh
Sum of electronic and zero-point Energies -1259.001777 Eh
Sum of electronic and thermal Energies -1258.980205 Eh
Sum of electronic and thermal Enthalpies -1258.979261 Eh
Sum of electronic and thermal Free Energies -1259.056311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4453 -5.0643 -0.5219 6.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8799 -127.0080 -121.8244 -14.5977 -21.2452 -0.1966

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