GENERAL INFO

Title: 000279802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO3S
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: -1144.72252286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1735 -3.9517 3.7612 6.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9580 -108.2152 -114.2450 -6.7461 6.7410 5.1428

JOB |

Energies

Energy Value Units
SCF Done: -1144.72244650 Eh
Zero-point correction 0.265014 Eh
Thermal correction to Energy 0.284848 Eh
Thermal correction to Enthalpy 0.285792 Eh
Thermal correction to Gibbs Free Energy 0.214901 Eh
Sum of electronic and zero-point Energies -1144.457433 Eh
Sum of electronic and thermal Energies -1144.437599 Eh
Sum of electronic and thermal Enthalpies -1144.436655 Eh
Sum of electronic and thermal Free Energies -1144.507545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1319 -4.3702 -3.3055 6.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0655 -108.9260 -112.4905 6.9904 4.3285 -5.2905

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