GENERAL INFO

Title: 000072879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 5 N 1 O 2 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: -643.826685385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9771 -3.2512 -0.0041 3.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.2105 -39.6705 -43.8547 5.5033 -0.0055 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -643.826661250 Eh
Zero-point correction 0.069067 Eh
Thermal correction to Energy 0.076175 Eh
Thermal correction to Enthalpy 0.077119 Eh
Thermal correction to Gibbs Free Energy 0.038657 Eh
Sum of electronic and zero-point Energies -643.757594 Eh
Sum of electronic and thermal Energies -643.750486 Eh
Sum of electronic and thermal Enthalpies -643.749542 Eh
Sum of electronic and thermal Free Energies -643.788004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5830 -0.0052 3.7603 3.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.5771 -43.8546 -43.4179 -0.0017 1.0476 -0.0006

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