GENERAL INFO

Title: 000005437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -718.946726823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3105 0.9907 -0.0009 1.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6828 -43.0061 -46.5303 3.7142 0.0023 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -718.946747518 Eh
Zero-point correction 0.063062 Eh
Thermal correction to Energy 0.069205 Eh
Thermal correction to Enthalpy 0.070150 Eh
Thermal correction to Gibbs Free Energy 0.032344 Eh
Sum of electronic and zero-point Energies -718.883685 Eh
Sum of electronic and thermal Energies -718.877542 Eh
Sum of electronic and thermal Enthalpies -718.876598 Eh
Sum of electronic and thermal Free Energies -718.914403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1564 1.1666 -0.0005 1.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9936 -42.8285 -46.5307 0.7342 0.0013 0.0014

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