GENERAL INFO

Title: 000128174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 1 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: -989.263678684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4828 1.1406 4.5013 6.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4257 -77.1189 -86.8547 6.2026 -7.2429 3.5910

JOB |

Energies

Energy Value Units
SCF Done: -989.263625242 Eh
Zero-point correction 0.197584 Eh
Thermal correction to Energy 0.211226 Eh
Thermal correction to Enthalpy 0.212170 Eh
Thermal correction to Gibbs Free Energy 0.157453 Eh
Sum of electronic and zero-point Energies -989.066041 Eh
Sum of electronic and thermal Energies -989.052400 Eh
Sum of electronic and thermal Enthalpies -989.051455 Eh
Sum of electronic and thermal Free Energies -989.106172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1063 3.9037 3.0917 6.4544

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0337 -74.8228 -87.4624 1.4922 -9.6673 -0.6320

Report data Creative Commons License
This HTML file Creative Commons License