GENERAL INFO

Title: 000070478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 N 1 O 3 S 2
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: -1234.69562127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0707 -0.0374 -4.3013 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1078 -81.4638 -77.5119 -6.4269 8.5796 -0.1930

JOB |

Energies

Energy Value Units
SCF Done: -1234.69562002 Eh
Zero-point correction 0.156862 Eh
Thermal correction to Energy 0.171493 Eh
Thermal correction to Enthalpy 0.172437 Eh
Thermal correction to Gibbs Free Energy 0.111910 Eh
Sum of electronic and zero-point Energies -1234.538758 Eh
Sum of electronic and thermal Energies -1234.524127 Eh
Sum of electronic and thermal Enthalpies -1234.523183 Eh
Sum of electronic and thermal Free Energies -1234.583710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4513 3.1649 -2.1171 6.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4032 -79.3924 -76.6851 2.4678 -9.0713 -3.2824

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