GENERAL INFO

Title: 000226460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4S2
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: -1631.89042064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3465 -1.2607 -2.2341 2.5885

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6386 -147.6618 -144.9450 5.4257 -1.9273 1.0686

JOB |

Energies

Energy Value Units
SCF Done: -1631.89043722 Eh
Zero-point correction 0.262988 Eh
Thermal correction to Energy 0.282349 Eh
Thermal correction to Enthalpy 0.283294 Eh
Thermal correction to Gibbs Free Energy 0.213913 Eh
Sum of electronic and zero-point Energies -1631.627449 Eh
Sum of electronic and thermal Energies -1631.608088 Eh
Sum of electronic and thermal Enthalpies -1631.607144 Eh
Sum of electronic and thermal Free Energies -1631.676524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3423 1.2184 -2.2582 2.5886

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3581 -147.8285 -144.1719 4.8187 1.2056 -1.3908

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