GENERAL INFO

Title: 000038230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 2 O 4 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: -1161.00568998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6142 0.7238 -0.2302 1.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9693 -97.5246 -115.3811 12.3822 18.9765 -11.9771

JOB |

Energies

Energy Value Units
SCF Done: -1161.00557677 Eh
Zero-point correction 0.269461 Eh
Thermal correction to Energy 0.289874 Eh
Thermal correction to Enthalpy 0.290819 Eh
Thermal correction to Gibbs Free Energy 0.220741 Eh
Sum of electronic and zero-point Energies -1160.736116 Eh
Sum of electronic and thermal Energies -1160.715702 Eh
Sum of electronic and thermal Enthalpies -1160.714758 Eh
Sum of electronic and thermal Free Energies -1160.784836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1939 1.1918 -0.5789 1.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3824 -112.4332 -106.9468 16.6999 12.8153 -15.6714

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