GENERAL INFO

Title: 000103590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83605
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: -797.425424397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9569 0.6851 -3.8977 4.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2674 -60.6728 -61.6421 -7.5718 -5.8718 1.6192

JOB |

Energies

Energy Value Units
SCF Done: -797.425407629 Eh
Zero-point correction 0.117617 Eh
Thermal correction to Energy 0.127255 Eh
Thermal correction to Enthalpy 0.128199 Eh
Thermal correction to Gibbs Free Energy 0.081148 Eh
Sum of electronic and zero-point Energies -797.307790 Eh
Sum of electronic and thermal Energies -797.298153 Eh
Sum of electronic and thermal Enthalpies -797.297208 Eh
Sum of electronic and thermal Free Energies -797.344260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6260 -1.9053 -3.6356 4.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5748 -63.9849 -60.4591 -6.2290 8.5840 0.3670

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