GENERAL INFO

Title: 000084494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -756.959410609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1507 0.4945 -0.0010 0.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4472 -54.5288 -53.7650 12.1309 0.0001 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -756.959381558 Eh
Zero-point correction 0.067031 Eh
Thermal correction to Energy 0.073986 Eh
Thermal correction to Enthalpy 0.074930 Eh
Thermal correction to Gibbs Free Energy 0.034997 Eh
Sum of electronic and zero-point Energies -756.892351 Eh
Sum of electronic and thermal Energies -756.885396 Eh
Sum of electronic and thermal Enthalpies -756.884451 Eh
Sum of electronic and thermal Free Energies -756.924385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0716 0.5119 -0.0010 0.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8635 -57.9376 -53.7644 10.6209 0.0003 0.0014

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