GENERAL INFO

Title: 000021497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -827.850812346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6879 2.5211 0.0873 3.0352

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6824 -55.6689 -69.1476 7.3469 -0.7100 -0.7079

JOB |

Energies

Energy Value Units
SCF Done: -827.850833766 Eh
Zero-point correction 0.125301 Eh
Thermal correction to Energy 0.135484 Eh
Thermal correction to Enthalpy 0.136428 Eh
Thermal correction to Gibbs Free Energy 0.089535 Eh
Sum of electronic and zero-point Energies -827.725533 Eh
Sum of electronic and thermal Energies -827.715350 Eh
Sum of electronic and thermal Enthalpies -827.714406 Eh
Sum of electronic and thermal Free Energies -827.761298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9086 2.3604 0.0035 3.0355

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9049 -53.9130 -69.1780 -6.6848 -0.0013 -0.0110

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