GENERAL INFO

Title: 000111186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 5 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: -985.743724703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5902 3.4794 -0.2563 3.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6872 -70.1912 -80.1864 2.6433 2.6286 -0.0951

JOB |

Energies

Energy Value Units
SCF Done: -985.743670782 Eh
Zero-point correction 0.141566 Eh
Thermal correction to Energy 0.155156 Eh
Thermal correction to Enthalpy 0.156100 Eh
Thermal correction to Gibbs Free Energy 0.099671 Eh
Sum of electronic and zero-point Energies -985.602105 Eh
Sum of electronic and thermal Energies -985.588515 Eh
Sum of electronic and thermal Enthalpies -985.587571 Eh
Sum of electronic and thermal Free Energies -985.644000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 2.8897 -1.9985 3.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4114 -72.7996 -78.5510 -0.3920 2.5307 -3.1118

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