GENERAL INFO

Title: 000253953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2S2
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: -1445.28496342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7624 0.0000 0.7624

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3506 -112.9493 -113.9549 0.0000 -8.0747 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1445.28493542 Eh
Zero-point correction 0.226258 Eh
Thermal correction to Energy 0.241394 Eh
Thermal correction to Enthalpy 0.242338 Eh
Thermal correction to Gibbs Free Energy 0.182748 Eh
Sum of electronic and zero-point Energies -1445.058678 Eh
Sum of electronic and thermal Energies -1445.043542 Eh
Sum of electronic and thermal Enthalpies -1445.042598 Eh
Sum of electronic and thermal Free Energies -1445.102188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7622 0.0000 0.7622

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7112 -112.4771 -115.5941 0.0000 -9.0996 0.0000

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