GENERAL INFO

Title: 000256961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO3S
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: -1070.04323987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9776 1.7315 -1.8949 3.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1548 -84.9002 -98.6119 -3.1712 -3.3973 3.5945

JOB |

Energies

Energy Value Units
SCF Done: -1070.04317927 Eh
Zero-point correction 0.282538 Eh
Thermal correction to Energy 0.300558 Eh
Thermal correction to Enthalpy 0.301502 Eh
Thermal correction to Gibbs Free Energy 0.234860 Eh
Sum of electronic and zero-point Energies -1069.760641 Eh
Sum of electronic and thermal Energies -1069.742621 Eh
Sum of electronic and thermal Enthalpies -1069.741677 Eh
Sum of electronic and thermal Free Energies -1069.808319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1066 -0.2404 2.4505 3.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1182 -86.1784 -100.6717 -8.7606 1.2743 -0.4912

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