GENERAL INFO

Title: 000121758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92290
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2 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: -1276.30133743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7850 -2.0815 2.0972 3.0573

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9557 -90.4699 -91.2280 4.3646 6.2255 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -1276.30125427 Eh
Zero-point correction 0.217091 Eh
Thermal correction to Energy 0.233268 Eh
Thermal correction to Enthalpy 0.234212 Eh
Thermal correction to Gibbs Free Energy 0.171590 Eh
Sum of electronic and zero-point Energies -1276.084163 Eh
Sum of electronic and thermal Energies -1276.067987 Eh
Sum of electronic and thermal Enthalpies -1276.067043 Eh
Sum of electronic and thermal Free Energies -1276.129664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7832 2.9541 -0.0954 3.0576

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1649 -89.4079 -91.7980 1.5179 -7.5498 0.6529

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