GENERAL INFO

Title: 000214483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2S4
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: -2072.16849099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4989 4.5249 -1.3260 6.5172

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1100 -113.7742 -121.7993 0.3196 -3.6541 2.2608

JOB |

Energies

Energy Value Units
SCF Done: -2072.16846383 Eh
Zero-point correction 0.218495 Eh
Thermal correction to Energy 0.238676 Eh
Thermal correction to Enthalpy 0.239620 Eh
Thermal correction to Gibbs Free Energy 0.164345 Eh
Sum of electronic and zero-point Energies -2071.949969 Eh
Sum of electronic and thermal Energies -2071.929788 Eh
Sum of electronic and thermal Enthalpies -2071.928844 Eh
Sum of electronic and thermal Free Energies -2072.004119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5686 -3.3400 -4.3110 6.5173

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9710 -113.0981 -116.0811 -0.7595 7.3748 5.3207

Report data Creative Commons License
This HTML file Creative Commons License