GENERAL INFO

Title: 000244259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H7NO3S
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: -758.205253289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1429 1.8630 -2.4858 5.1782

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0044 -50.9524 -53.2039 3.7124 0.1880 -1.4070

JOB |

Energies

Energy Value Units
SCF Done: -758.205242634 Eh
Zero-point correction 0.100607 Eh
Thermal correction to Energy 0.110011 Eh
Thermal correction to Enthalpy 0.110955 Eh
Thermal correction to Gibbs Free Energy 0.066185 Eh
Sum of electronic and zero-point Energies -758.104635 Eh
Sum of electronic and thermal Energies -758.095231 Eh
Sum of electronic and thermal Enthalpies -758.094287 Eh
Sum of electronic and thermal Free Energies -758.139058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0706 2.5444 1.9424 5.1784

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9395 -49.7845 -54.0545 -3.2411 1.6344 -0.8295

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