GENERAL INFO

Title: 000259185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14N2O3S
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: -1007.56156935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 1.5945 -4.3846 4.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0588 -85.3029 -84.3922 3.8257 -1.3941 -1.3847

JOB |

Energies

Energy Value Units
SCF Done: -1007.56151613 Eh
Zero-point correction 0.215312 Eh
Thermal correction to Energy 0.231708 Eh
Thermal correction to Enthalpy 0.232652 Eh
Thermal correction to Gibbs Free Energy 0.167136 Eh
Sum of electronic and zero-point Energies -1007.346204 Eh
Sum of electronic and thermal Energies -1007.329808 Eh
Sum of electronic and thermal Enthalpies -1007.328864 Eh
Sum of electronic and thermal Free Energies -1007.394380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1949 -1.9377 4.2460 4.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4764 -85.4908 -85.1577 -4.9003 3.4199 -0.7047

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