GENERAL INFO

Title: 000285628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO3S
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: -1184.03290582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2983 -1.9603 2.0006 3.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5150 -115.1343 -129.5653 2.8059 9.2135 -4.7244

JOB |

Energies

Energy Value Units
SCF Done: -1184.03285631 Eh
Zero-point correction 0.297558 Eh
Thermal correction to Energy 0.318243 Eh
Thermal correction to Enthalpy 0.319188 Eh
Thermal correction to Gibbs Free Energy 0.243782 Eh
Sum of electronic and zero-point Energies -1183.735298 Eh
Sum of electronic and thermal Energies -1183.714613 Eh
Sum of electronic and thermal Enthalpies -1183.713669 Eh
Sum of electronic and thermal Free Energies -1183.789074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4202 -0.7472 -2.5910 3.6234

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8266 -129.7987 -117.0604 -9.6068 0.3114 -3.9502

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