GENERAL INFO

Title: 000030752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20623
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: -1234.69946788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7896 -1.9873 0.2127 8.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2296 -79.3129 -75.1486 -0.9853 4.6222 -6.1310

JOB |

Energies

Energy Value Units
SCF Done: -1234.69943104 Eh
Zero-point correction 0.157575 Eh
Thermal correction to Energy 0.172364 Eh
Thermal correction to Enthalpy 0.173308 Eh
Thermal correction to Gibbs Free Energy 0.113144 Eh
Sum of electronic and zero-point Energies -1234.541856 Eh
Sum of electronic and thermal Energies -1234.527067 Eh
Sum of electronic and thermal Enthalpies -1234.526123 Eh
Sum of electronic and thermal Free Energies -1234.586287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7906 0.7964 1.8287 8.0419

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8574 -81.2681 -73.3466 2.9098 -2.3804 -5.4444

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