GENERAL INFO

Title: 000096917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 N 1 O 1 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: -643.746624666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0440 -0.0418 -0.0003 4.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4205 -32.9448 -44.2407 -1.7420 0.0002 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -643.746620258 Eh
Zero-point correction 0.057707 Eh
Thermal correction to Energy 0.062920 Eh
Thermal correction to Enthalpy 0.063864 Eh
Thermal correction to Gibbs Free Energy 0.028757 Eh
Sum of electronic and zero-point Energies -643.688913 Eh
Sum of electronic and thermal Energies -643.683700 Eh
Sum of electronic and thermal Enthalpies -643.682756 Eh
Sum of electronic and thermal Free Energies -643.717863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0076 0.5426 0.0003 4.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9458 -32.6105 -44.2406 0.2236 -0.0003 -0.0004

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