GENERAL INFO

Title: 000056734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -909.171116204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9966 -2.2315 -0.3345 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7973 -65.0806 -77.3248 7.4447 -5.7879 2.8649

JOB |

Energies

Energy Value Units
SCF Done: -909.171098528 Eh
Zero-point correction 0.170944 Eh
Thermal correction to Energy 0.184521 Eh
Thermal correction to Enthalpy 0.185465 Eh
Thermal correction to Gibbs Free Energy 0.128954 Eh
Sum of electronic and zero-point Energies -909.000154 Eh
Sum of electronic and thermal Energies -908.986578 Eh
Sum of electronic and thermal Enthalpies -908.985634 Eh
Sum of electronic and thermal Free Energies -909.042145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3936 -1.7374 -0.5744 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9661 -69.0989 -75.4527 5.7585 -5.5833 4.8778

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