GENERAL INFO

Title: 000289920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2OS2
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: -1483.54712890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9464 -0.8611 -1.0163 1.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1372 -137.1498 -116.9153 7.5588 -12.0475 -3.5530

JOB |

Energies

Energy Value Units
SCF Done: -1483.54704099 Eh
Zero-point correction 0.247983 Eh
Thermal correction to Energy 0.263874 Eh
Thermal correction to Enthalpy 0.264818 Eh
Thermal correction to Gibbs Free Energy 0.201820 Eh
Sum of electronic and zero-point Energies -1483.299058 Eh
Sum of electronic and thermal Energies -1483.283167 Eh
Sum of electronic and thermal Enthalpies -1483.282223 Eh
Sum of electronic and thermal Free Energies -1483.345221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8533 -0.9572 -1.0129 1.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1778 -132.9361 -115.6994 10.7416 -10.1267 -7.2287

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