GENERAL INFO

Title: 000148109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 2 O 3 S 4
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: -2318.04906588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1541 5.7258 -3.4459 7.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8066 -145.0617 -136.3178 8.3044 -9.8746 -1.2175

JOB |

Energies

Energy Value Units
SCF Done: -2318.04909741 Eh
Zero-point correction 0.277878 Eh
Thermal correction to Energy 0.303242 Eh
Thermal correction to Enthalpy 0.304186 Eh
Thermal correction to Gibbs Free Energy 0.215515 Eh
Sum of electronic and zero-point Energies -2317.771220 Eh
Sum of electronic and thermal Energies -2317.745855 Eh
Sum of electronic and thermal Enthalpies -2317.744911 Eh
Sum of electronic and thermal Free Energies -2317.833582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1865 4.7932 4.6407 7.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9627 -135.0396 -147.0313 13.6042 6.1998 -2.4475

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