GENERAL INFO

Title: 000176622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 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: -701.164868519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4639 -0.0731 -0.1432 6.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8499 -55.9604 -53.5861 0.3085 0.3462 -0.3471

JOB |

Energies

Energy Value Units
SCF Done: -701.164865616 Eh
Zero-point correction 0.103177 Eh
Thermal correction to Energy 0.110881 Eh
Thermal correction to Enthalpy 0.111825 Eh
Thermal correction to Gibbs Free Energy 0.070347 Eh
Sum of electronic and zero-point Energies -701.061688 Eh
Sum of electronic and thermal Energies -701.053985 Eh
Sum of electronic and thermal Enthalpies -701.053040 Eh
Sum of electronic and thermal Free Energies -701.094518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4576 -0.2281 0.2364 6.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8234 -56.1215 -53.5542 -1.9070 -0.1936 -0.2059

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