GENERAL INFO

Title: 000178937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -777.468930942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5183 -3.4816 -0.3772 10.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7703 -54.0284 -61.2607 3.9749 0.1523 0.1175

JOB |

Energies

Energy Value Units
SCF Done: -777.468930519 Eh
Zero-point correction 0.130262 Eh
Thermal correction to Energy 0.139337 Eh
Thermal correction to Enthalpy 0.140281 Eh
Thermal correction to Gibbs Free Energy 0.095649 Eh
Sum of electronic and zero-point Energies -777.338669 Eh
Sum of electronic and thermal Energies -777.329593 Eh
Sum of electronic and thermal Enthalpies -777.328649 Eh
Sum of electronic and thermal Free Energies -777.373282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4976 3.5451 -0.3005 10.1421

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3963 -53.0746 -61.2616 3.0625 -0.2244 -0.2678

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