GENERAL INFO

Title: 000184564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -816.577185727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5647 -2.6398 0.0576 4.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9623 -57.8017 -76.5814 6.8278 -0.2450 -0.5929

JOB |

Energies

Energy Value Units
SCF Done: -816.577136330 Eh
Zero-point correction 0.143282 Eh
Thermal correction to Energy 0.153503 Eh
Thermal correction to Enthalpy 0.154447 Eh
Thermal correction to Gibbs Free Energy 0.107636 Eh
Sum of electronic and zero-point Energies -816.433855 Eh
Sum of electronic and thermal Energies -816.423633 Eh
Sum of electronic and thermal Enthalpies -816.422689 Eh
Sum of electronic and thermal Free Energies -816.469500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9043 2.1071 -0.0040 4.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1618 -55.8261 -76.5999 3.7217 -0.0155 -0.0204

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