GENERAL INFO

Title: 000145121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -702.376570535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8171 0.9945 -0.0843 2.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3422 -52.0174 -58.2987 2.8370 0.2656 0.8370

JOB |

Energies

Energy Value Units
SCF Done: -702.376557163 Eh
Zero-point correction 0.124834 Eh
Thermal correction to Energy 0.133855 Eh
Thermal correction to Enthalpy 0.134799 Eh
Thermal correction to Gibbs Free Energy 0.089507 Eh
Sum of electronic and zero-point Energies -702.251723 Eh
Sum of electronic and thermal Energies -702.242702 Eh
Sum of electronic and thermal Enthalpies -702.241758 Eh
Sum of electronic and thermal Free Energies -702.287050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8580 -0.8758 0.0114 2.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6567 -51.5800 -58.3532 -2.6209 0.0077 0.0001

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