GENERAL INFO

Title: 000032202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -797.408905531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2241 2.9959 -0.0292 6.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5886 -63.0097 -58.2979 5.1968 -0.0556 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -797.408898218 Eh
Zero-point correction 0.116199 Eh
Thermal correction to Energy 0.127003 Eh
Thermal correction to Enthalpy 0.127947 Eh
Thermal correction to Gibbs Free Energy 0.076081 Eh
Sum of electronic and zero-point Energies -797.292699 Eh
Sum of electronic and thermal Energies -797.281895 Eh
Sum of electronic and thermal Enthalpies -797.280951 Eh
Sum of electronic and thermal Free Energies -797.332818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5539 -2.3284 -0.0005 6.0223

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6096 -61.5943 -58.2974 3.7598 -0.0015 0.0044

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