GENERAL INFO

Title: 000111599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 2 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: -1195.38841372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5278 3.2885 0.1141 3.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5321 -80.9194 -73.0331 -1.8109 1.4084 -0.2336

JOB |

Energies

Energy Value Units
SCF Done: -1195.38841059 Eh
Zero-point correction 0.118466 Eh
Thermal correction to Energy 0.129439 Eh
Thermal correction to Enthalpy 0.130383 Eh
Thermal correction to Gibbs Free Energy 0.079067 Eh
Sum of electronic and zero-point Energies -1195.269945 Eh
Sum of electronic and thermal Energies -1195.258972 Eh
Sum of electronic and thermal Enthalpies -1195.258027 Eh
Sum of electronic and thermal Free Energies -1195.309344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3452 3.3685 -0.0641 3.6277

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8737 -79.5890 -73.0804 -0.6413 1.0715 0.1387

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