GENERAL INFO

Title: 000115101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 3 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: -927.783094493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9477 -3.3180 -1.2619 4.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4844 -79.8061 -76.9493 0.1866 0.8461 -2.5241

JOB |

Energies

Energy Value Units
SCF Done: -927.783116229 Eh
Zero-point correction 0.136816 Eh
Thermal correction to Energy 0.148345 Eh
Thermal correction to Enthalpy 0.149289 Eh
Thermal correction to Gibbs Free Energy 0.097114 Eh
Sum of electronic and zero-point Energies -927.646300 Eh
Sum of electronic and thermal Energies -927.634771 Eh
Sum of electronic and thermal Enthalpies -927.633827 Eh
Sum of electronic and thermal Free Energies -927.686002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4830 -3.7470 0.4007 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7011 -81.3114 -75.3174 3.0991 2.8186 1.8864

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