GENERAL INFO

Title: 000087653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55726
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: -702.382799739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1323 -1.1341 0.4023 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8701 -55.7243 -58.2169 3.6725 -8.0751 -0.0244

JOB |

Energies

Energy Value Units
SCF Done: -702.382802114 Eh
Zero-point correction 0.125779 Eh
Thermal correction to Energy 0.134349 Eh
Thermal correction to Enthalpy 0.135293 Eh
Thermal correction to Gibbs Free Energy 0.090407 Eh
Sum of electronic and zero-point Energies -702.257023 Eh
Sum of electronic and thermal Energies -702.248453 Eh
Sum of electronic and thermal Enthalpies -702.247509 Eh
Sum of electronic and thermal Free Energies -702.292395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1401 -0.8316 0.8687 1.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2659 -56.6040 -58.2968 -0.1265 -8.5182 -1.0613

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