GENERAL INFO

Title: 000044548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 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: -832.796257338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4156 2.4132 0.9953 4.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9433 -70.5438 -67.9711 -4.6444 5.9500 1.2784

JOB |

Energies

Energy Value Units
SCF Done: -832.796269222 Eh
Zero-point correction 0.145031 Eh
Thermal correction to Energy 0.156162 Eh
Thermal correction to Enthalpy 0.157107 Eh
Thermal correction to Gibbs Free Energy 0.106993 Eh
Sum of electronic and zero-point Energies -832.651238 Eh
Sum of electronic and thermal Energies -832.640107 Eh
Sum of electronic and thermal Enthalpies -832.639163 Eh
Sum of electronic and thermal Free Energies -832.689277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3199 -2.4060 1.2918 4.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5002 -72.2869 -67.7412 -4.9160 -5.1965 -0.8099

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