GENERAL INFO

Title: 000230257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NS3
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: -1559.62937107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 1.8885 -2.7600 3.6247

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5271 -90.4086 -96.8790 8.2198 -3.1083 3.7189

JOB |

Energies

Energy Value Units
SCF Done: -1559.62939054 Eh
Zero-point correction 0.173007 Eh
Thermal correction to Energy 0.187137 Eh
Thermal correction to Enthalpy 0.188081 Eh
Thermal correction to Gibbs Free Energy 0.128519 Eh
Sum of electronic and zero-point Energies -1559.456383 Eh
Sum of electronic and thermal Energies -1559.442254 Eh
Sum of electronic and thermal Enthalpies -1559.441310 Eh
Sum of electronic and thermal Free Energies -1559.500871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6759 2.6754 -1.7803 3.6244

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2523 -95.0360 -92.4384 -2.0260 5.7130 3.8951

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