GENERAL INFO

Title: 000097248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63707
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: -1234.68890370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5227 -4.9374 -1.4168 7.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9992 -84.1603 -77.8923 -6.5726 2.8456 -1.4141

JOB |

Energies

Energy Value Units
SCF Done: -1234.68888305 Eh
Zero-point correction 0.156246 Eh
Thermal correction to Energy 0.170978 Eh
Thermal correction to Enthalpy 0.171922 Eh
Thermal correction to Gibbs Free Energy 0.113015 Eh
Sum of electronic and zero-point Energies -1234.532637 Eh
Sum of electronic and thermal Energies -1234.517905 Eh
Sum of electronic and thermal Enthalpies -1234.516961 Eh
Sum of electronic and thermal Free Energies -1234.575868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7064 2.1896 -2.6675 7.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0219 -79.3388 -77.5959 2.9570 -6.3156 0.1366

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