GENERAL INFO

Title: 000074718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 1 O 3 S 2
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: -1470.20599714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3226 2.0838 -4.7165 5.1664

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0301 -120.2115 -111.4615 4.6220 -5.8732 8.1398

JOB |

Energies

Energy Value Units
SCF Done: -1470.20598843 Eh
Zero-point correction 0.324032 Eh
Thermal correction to Energy 0.347117 Eh
Thermal correction to Enthalpy 0.348061 Eh
Thermal correction to Gibbs Free Energy 0.266657 Eh
Sum of electronic and zero-point Energies -1469.881956 Eh
Sum of electronic and thermal Energies -1469.858872 Eh
Sum of electronic and thermal Enthalpies -1469.857928 Eh
Sum of electronic and thermal Free Energies -1469.939331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2811 5.1572 0.0994 5.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2280 -114.8849 -112.9521 8.8972 1.7929 -7.9326

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