GENERAL INFO

Title: 000069961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -949.949708258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5787 -3.7460 -3.5995 5.7999

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0842 -73.7839 -79.5091 18.5044 1.0896 4.0307

JOB |

Energies

Energy Value Units
SCF Done: -949.949682481 Eh
Zero-point correction 0.167336 Eh
Thermal correction to Energy 0.181315 Eh
Thermal correction to Enthalpy 0.182259 Eh
Thermal correction to Gibbs Free Energy 0.123985 Eh
Sum of electronic and zero-point Energies -949.782346 Eh
Sum of electronic and thermal Energies -949.768368 Eh
Sum of electronic and thermal Enthalpies -949.767423 Eh
Sum of electronic and thermal Free Energies -949.825698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4573 3.6384 -3.7896 5.7998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3940 -72.6822 -79.4309 17.4966 0.2947 -3.2588

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