GENERAL INFO

Title: 000044932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 N 2 O 3 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: -892.054246085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6154 -3.4745 -1.4022 5.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5921 -62.4311 -77.4120 -0.2659 -2.3857 0.3876

JOB |

Energies

Energy Value Units
SCF Done: -892.054249231 Eh
Zero-point correction 0.168320 Eh
Thermal correction to Energy 0.182651 Eh
Thermal correction to Enthalpy 0.183596 Eh
Thermal correction to Gibbs Free Energy 0.125431 Eh
Sum of electronic and zero-point Energies -891.885929 Eh
Sum of electronic and thermal Energies -891.871598 Eh
Sum of electronic and thermal Enthalpies -891.870654 Eh
Sum of electronic and thermal Free Energies -891.928818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1507 2.9686 0.0098 5.9449

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0575 -63.2338 -75.2750 -0.5326 2.3173 5.0146

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