GENERAL INFO

Title: 000202616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 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: -1408.93450207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2801 -0.4227 -1.3546 5.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6220 -98.9497 -110.6490 19.5007 -2.0661 2.0775

JOB |

Energies

Energy Value Units
SCF Done: -1408.93447843 Eh
Zero-point correction 0.268884 Eh
Thermal correction to Energy 0.288037 Eh
Thermal correction to Enthalpy 0.288982 Eh
Thermal correction to Gibbs Free Energy 0.220412 Eh
Sum of electronic and zero-point Energies -1408.665594 Eh
Sum of electronic and thermal Energies -1408.646441 Eh
Sum of electronic and thermal Enthalpies -1408.645497 Eh
Sum of electronic and thermal Free Energies -1408.714067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0059 -2.1851 0.2227 5.4666

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6308 -107.4083 -112.8565 -13.7802 -3.8715 -2.7005

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