GENERAL INFO

Title: 000198293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -777.315750689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8459 -0.6016 0.0152 5.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8215 -54.5245 -70.5243 -2.6066 0.0452 -0.0221

JOB |

Energies

Energy Value Units
SCF Done: -777.315785589 Eh
Zero-point correction 0.116304 Eh
Thermal correction to Energy 0.124524 Eh
Thermal correction to Enthalpy 0.125468 Eh
Thermal correction to Gibbs Free Energy 0.083428 Eh
Sum of electronic and zero-point Energies -777.199481 Eh
Sum of electronic and thermal Energies -777.191262 Eh
Sum of electronic and thermal Enthalpies -777.190318 Eh
Sum of electronic and thermal Free Energies -777.232358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8763 -0.0640 0.0152 5.8767

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6335 -55.2267 -70.5250 -3.9689 -0.0511 0.0181

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