GENERAL INFO

Title: 000210316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122423
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: -1470.20014998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1680 -0.2210 1.0474 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6557 -114.5565 -117.2553 2.8027 -7.1506 -3.3066

JOB |

Energies

Energy Value Units
SCF Done: -1470.20014929 Eh
Zero-point correction 0.323813 Eh
Thermal correction to Energy 0.346539 Eh
Thermal correction to Enthalpy 0.347484 Eh
Thermal correction to Gibbs Free Energy 0.268681 Eh
Sum of electronic and zero-point Energies -1469.876336 Eh
Sum of electronic and thermal Energies -1469.853610 Eh
Sum of electronic and thermal Enthalpies -1469.852666 Eh
Sum of electronic and thermal Free Energies -1469.931468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1092 0.3294 1.2805 5.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7343 -115.2085 -117.6458 2.9587 8.0439 3.0539

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