GENERAL INFO

Title: 000234450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N4S2
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: -1630.76209252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0624 -137.1516 -145.8388 8.0153 0.0002 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1630.76211801 Eh
Zero-point correction 0.243701 Eh
Thermal correction to Energy 0.261481 Eh
Thermal correction to Enthalpy 0.262425 Eh
Thermal correction to Gibbs Free Energy 0.196248 Eh
Sum of electronic and zero-point Energies -1630.518417 Eh
Sum of electronic and thermal Energies -1630.500637 Eh
Sum of electronic and thermal Enthalpies -1630.499693 Eh
Sum of electronic and thermal Free Energies -1630.565870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5804 -136.6328 -145.8388 -9.7322 0.0002 -0.0004

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