GENERAL INFO

Title: 000133588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -758.152385928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1966 -1.7966 -0.1161 2.8401

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2967 -63.1547 -52.9630 5.4178 1.5282 -0.9561

JOB |

Energies

Energy Value Units
SCF Done: -758.152403030 Eh
Zero-point correction 0.089723 Eh
Thermal correction to Energy 0.097509 Eh
Thermal correction to Enthalpy 0.098453 Eh
Thermal correction to Gibbs Free Energy 0.056150 Eh
Sum of electronic and zero-point Energies -758.062680 Eh
Sum of electronic and thermal Energies -758.054894 Eh
Sum of electronic and thermal Enthalpies -758.053950 Eh
Sum of electronic and thermal Free Energies -758.096253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4392 -1.4499 -0.1157 2.8399

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8323 -61.3460 -52.9820 -9.3333 -0.6870 -0.6294

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