GENERAL INFO

Title: 000068707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 N 1 O 4 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: -1541.95314520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5568 -3.6493 3.0673 4.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6724 -123.6797 -121.4422 0.0349 6.3843 2.7261

JOB |

Energies

Energy Value Units
SCF Done: -1541.95311764 Eh
Zero-point correction 0.267020 Eh
Thermal correction to Energy 0.286384 Eh
Thermal correction to Enthalpy 0.287328 Eh
Thermal correction to Gibbs Free Energy 0.214889 Eh
Sum of electronic and zero-point Energies -1541.686098 Eh
Sum of electronic and thermal Energies -1541.666734 Eh
Sum of electronic and thermal Enthalpies -1541.665790 Eh
Sum of electronic and thermal Free Energies -1541.738229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4570 4.0095 -2.5989 4.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8205 -123.1147 -120.6901 -0.1978 -6.7086 2.1492

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