GENERAL INFO

Title: 000110756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 3 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: -833.326389722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9268 1.1447 -2.0050 5.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3451 -69.6177 -55.3616 -0.4341 2.3172 -1.0828

JOB |

Energies

Energy Value Units
SCF Done: -833.326364102 Eh
Zero-point correction 0.092153 Eh
Thermal correction to Energy 0.100935 Eh
Thermal correction to Enthalpy 0.101879 Eh
Thermal correction to Gibbs Free Energy 0.057508 Eh
Sum of electronic and zero-point Energies -833.234211 Eh
Sum of electronic and thermal Energies -833.225429 Eh
Sum of electronic and thermal Enthalpies -833.224485 Eh
Sum of electronic and thermal Free Energies -833.268856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0781 -0.2166 1.9418 5.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3643 -69.7379 -55.4325 -0.2912 -1.8545 -0.7636

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