GENERAL INFO

Title: 000036248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 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: -831.609516722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7689 -1.9523 -0.0267 3.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2896 -61.0144 -68.8203 6.7442 -0.2673 -1.6326

JOB |

Energies

Energy Value Units
SCF Done: -831.609510772 Eh
Zero-point correction 0.123037 Eh
Thermal correction to Energy 0.133361 Eh
Thermal correction to Enthalpy 0.134305 Eh
Thermal correction to Gibbs Free Energy 0.086361 Eh
Sum of electronic and zero-point Energies -831.486474 Eh
Sum of electronic and thermal Energies -831.476150 Eh
Sum of electronic and thermal Enthalpies -831.475206 Eh
Sum of electronic and thermal Free Energies -831.523150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7526 1.9749 -0.0086 3.3878

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4906 -60.0687 -69.0244 6.4384 -0.0592 -0.0040

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