GENERAL INFO

Title: 000025058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 2 S 2
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: -1293.04960428 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0305 1.1892 1.9044 3.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7785 -97.9773 -100.2229 -4.4025 1.1278 0.2647

JOB |

Energies

Energy Value Units
SCF Done: -1293.04962822 Eh
Zero-point correction 0.200276 Eh
Thermal correction to Energy 0.214662 Eh
Thermal correction to Enthalpy 0.215606 Eh
Thermal correction to Gibbs Free Energy 0.157327 Eh
Sum of electronic and zero-point Energies -1292.849352 Eh
Sum of electronic and thermal Energies -1292.834966 Eh
Sum of electronic and thermal Enthalpies -1292.834022 Eh
Sum of electronic and thermal Free Energies -1292.892302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9346 2.2021 0.7579 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7879 -97.6688 -99.6812 -2.0351 -0.0033 -0.2369

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