GENERAL INFO

Title: 000268619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N2S
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: -967.532000904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4806 2.5426 2.0191 6.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2897 -86.5520 -100.2712 -8.2005 -2.3692 0.6245

JOB |

Energies

Energy Value Units
SCF Done: -967.532032126 Eh
Zero-point correction 0.141682 Eh
Thermal correction to Energy 0.154189 Eh
Thermal correction to Enthalpy 0.155133 Eh
Thermal correction to Gibbs Free Energy 0.101520 Eh
Sum of electronic and zero-point Energies -967.390350 Eh
Sum of electronic and thermal Energies -967.377843 Eh
Sum of electronic and thermal Enthalpies -967.376899 Eh
Sum of electronic and thermal Free Energies -967.430512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8378 -2.2709 -1.1581 6.3701

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6259 -86.8473 -98.4424 6.3188 0.8974 -5.7156

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