GENERAL INFO

Title: 000167815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 6 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: -956.787303127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4297 3.1841 -0.0646 3.4910

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3283 -53.9109 -83.3579 -6.0730 0.6016 -0.8961

JOB |

Energies

Energy Value Units
SCF Done: -956.787326988 Eh
Zero-point correction 0.107579 Eh
Thermal correction to Energy 0.118622 Eh
Thermal correction to Enthalpy 0.119566 Eh
Thermal correction to Gibbs Free Energy 0.069349 Eh
Sum of electronic and zero-point Energies -956.679748 Eh
Sum of electronic and thermal Energies -956.668705 Eh
Sum of electronic and thermal Enthalpies -956.667761 Eh
Sum of electronic and thermal Free Energies -956.717978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6706 -3.0651 -0.0178 3.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4779 -55.7542 -83.3792 10.6486 -0.0198 -0.0068

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