GENERAL INFO

Title: 000104197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -851.507626048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4622 -1.2151 -1.0265 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1833 -61.8574 -70.8833 8.4978 -2.7855 -0.4272

JOB |

Energies

Energy Value Units
SCF Done: -851.507646898 Eh
Zero-point correction 0.111166 Eh
Thermal correction to Energy 0.121370 Eh
Thermal correction to Enthalpy 0.122314 Eh
Thermal correction to Gibbs Free Energy 0.073735 Eh
Sum of electronic and zero-point Energies -851.396481 Eh
Sum of electronic and thermal Energies -851.386277 Eh
Sum of electronic and thermal Enthalpies -851.385333 Eh
Sum of electronic and thermal Free Energies -851.433911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4898 -0.9275 -1.2821 1.6565

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9017 -62.8484 -70.7459 8.4653 -0.9362 1.3492

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