GENERAL INFO

Title: 000275257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2OS2
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: -1519.21513060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5035 0.0012 1.1692 1.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4097 -127.7688 -128.3435 -1.0372 4.7226 7.4612

JOB |

Energies

Energy Value Units
SCF Done: -1519.21516871 Eh
Zero-point correction 0.206315 Eh
Thermal correction to Energy 0.222393 Eh
Thermal correction to Enthalpy 0.223337 Eh
Thermal correction to Gibbs Free Energy 0.160500 Eh
Sum of electronic and zero-point Energies -1519.008854 Eh
Sum of electronic and thermal Energies -1518.992776 Eh
Sum of electronic and thermal Enthalpies -1518.991832 Eh
Sum of electronic and thermal Free Energies -1519.054669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4651 -0.0264 -1.2169 1.9048

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7933 -128.0619 -128.3376 1.8764 -3.3894 7.0769

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