GENERAL INFO

Title: 000240920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2S2
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: -1520.19074312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0140 -122.1373 -137.3814 -3.5853 -0.0001 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1520.19075677 Eh
Zero-point correction 0.214087 Eh
Thermal correction to Energy 0.230087 Eh
Thermal correction to Enthalpy 0.231031 Eh
Thermal correction to Gibbs Free Energy 0.168501 Eh
Sum of electronic and zero-point Energies -1519.976669 Eh
Sum of electronic and thermal Energies -1519.960670 Eh
Sum of electronic and thermal Enthalpies -1519.959726 Eh
Sum of electronic and thermal Free Energies -1520.022256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8776 -122.2737 -137.3814 -2.9054 -0.0001 -0.0003

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