GENERAL INFO

Title: 000144730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -870.051617319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9440 4.3299 0.0020 5.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3338 -63.5901 -63.5087 8.1506 -0.0035 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -870.051610425 Eh
Zero-point correction 0.075385 Eh
Thermal correction to Energy 0.084208 Eh
Thermal correction to Enthalpy 0.085153 Eh
Thermal correction to Gibbs Free Energy 0.040537 Eh
Sum of electronic and zero-point Energies -869.976226 Eh
Sum of electronic and thermal Energies -869.967402 Eh
Sum of electronic and thermal Enthalpies -869.966458 Eh
Sum of electronic and thermal Free Energies -870.011073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7948 4.4278 -0.0020 5.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2943 -64.6200 -63.5087 -7.5575 -0.0030 0.0032

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