GENERAL INFO

Title: 000176615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -722.238504265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9008 1.6364 -0.7034 5.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6024 -58.2445 -53.8996 5.5867 -0.1561 0.9443

JOB |

Energies

Energy Value Units
SCF Done: -722.238529431 Eh
Zero-point correction 0.113722 Eh
Thermal correction to Energy 0.121598 Eh
Thermal correction to Enthalpy 0.122542 Eh
Thermal correction to Gibbs Free Energy 0.080783 Eh
Sum of electronic and zero-point Energies -722.124807 Eh
Sum of electronic and thermal Energies -722.116932 Eh
Sum of electronic and thermal Enthalpies -722.115988 Eh
Sum of electronic and thermal Free Energies -722.157747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1212 0.9523 -0.2470 5.2148

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3733 -56.0009 -53.8869 4.2293 -0.0017 0.3526

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