GENERAL INFO

Title: 000144465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77191
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: -1085.85824301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7348 -3.8465 0.8296 4.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7789 -110.2027 -95.8564 -3.7209 1.2416 3.3583

JOB |

Energies

Energy Value Units
SCF Done: -1085.85830617 Eh
Zero-point correction 0.273971 Eh
Thermal correction to Energy 0.288998 Eh
Thermal correction to Enthalpy 0.289942 Eh
Thermal correction to Gibbs Free Energy 0.231507 Eh
Sum of electronic and zero-point Energies -1085.584335 Eh
Sum of electronic and thermal Energies -1085.569308 Eh
Sum of electronic and thermal Enthalpies -1085.568364 Eh
Sum of electronic and thermal Free Energies -1085.626799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7590 -3.4974 -1.7803 4.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7249 -107.2474 -98.2832 3.0905 2.2387 -6.1677

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