GENERAL INFO

Title: 000035125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 5 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: -867.103243363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4038 2.4978 0.0816 2.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3565 -61.7973 -75.4113 6.4357 0.4171 0.7946

JOB |

Energies

Energy Value Units
SCF Done: -867.103243918 Eh
Zero-point correction 0.153347 Eh
Thermal correction to Energy 0.164913 Eh
Thermal correction to Enthalpy 0.165857 Eh
Thermal correction to Gibbs Free Energy 0.115133 Eh
Sum of electronic and zero-point Energies -866.949897 Eh
Sum of electronic and thermal Energies -866.938331 Eh
Sum of electronic and thermal Enthalpies -866.937387 Eh
Sum of electronic and thermal Free Energies -866.988110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 2.4565 0.0183 2.8664

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9836 -60.9349 -75.4552 5.8374 -0.0069 -0.0471

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