GENERAL INFO

Title: 000121354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 3 S 1
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: -1086.09566360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9075 2.7050 1.5717 3.2574

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1109 -106.5543 -102.3145 -4.7615 4.5031 3.2883

JOB |

Energies

Energy Value Units
SCF Done: -1086.09571118 Eh
Zero-point correction 0.272298 Eh
Thermal correction to Energy 0.290813 Eh
Thermal correction to Enthalpy 0.291757 Eh
Thermal correction to Gibbs Free Energy 0.223959 Eh
Sum of electronic and zero-point Energies -1085.823414 Eh
Sum of electronic and thermal Energies -1085.804899 Eh
Sum of electronic and thermal Enthalpies -1085.803954 Eh
Sum of electronic and thermal Free Energies -1085.871752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2663 1.6987 2.4743 3.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0670 -104.3644 -101.4708 -13.8504 1.7237 0.3262

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