GENERAL INFO

Title: 000202211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121335
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: -816.563896692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0734 -3.7392 0.0002 3.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3307 -66.0539 -76.5561 8.6308 0.0008 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -816.563903351 Eh
Zero-point correction 0.143369 Eh
Thermal correction to Energy 0.153635 Eh
Thermal correction to Enthalpy 0.154579 Eh
Thermal correction to Gibbs Free Energy 0.104851 Eh
Sum of electronic and zero-point Energies -816.420534 Eh
Sum of electronic and thermal Energies -816.410269 Eh
Sum of electronic and thermal Enthalpies -816.409324 Eh
Sum of electronic and thermal Free Energies -816.459053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9400 -3.7749 -0.0009 3.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4900 -65.2737 -76.5562 7.7972 0.0017 0.0023

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