GENERAL INFO

Title: 000296719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5NO2S
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: -757.955141782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0685 -1.2312 0.0082 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0554 -58.7285 -47.6949 1.7239 0.0181 0.0604

JOB |

Energies

Energy Value Units
SCF Done: -757.955146941 Eh
Zero-point correction 0.086177 Eh
Thermal correction to Energy 0.094654 Eh
Thermal correction to Enthalpy 0.095598 Eh
Thermal correction to Gibbs Free Energy 0.052487 Eh
Sum of electronic and zero-point Energies -757.868970 Eh
Sum of electronic and thermal Energies -757.860493 Eh
Sum of electronic and thermal Enthalpies -757.859549 Eh
Sum of electronic and thermal Free Energies -757.902660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1061 -1.1657 0.0000 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4706 -58.7823 -47.6945 -2.9894 -0.0007 -0.0021

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