GENERAL INFO

Title: 000170922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 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: -1214.56776752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0466 1.0220 -1.5207 3.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9618 -82.1985 -88.9384 -3.4527 -6.5342 1.1062

JOB |

Energies

Energy Value Units
SCF Done: -1214.56777997 Eh
Zero-point correction 0.144472 Eh
Thermal correction to Energy 0.156354 Eh
Thermal correction to Enthalpy 0.157298 Eh
Thermal correction to Gibbs Free Energy 0.105484 Eh
Sum of electronic and zero-point Energies -1214.423308 Eh
Sum of electronic and thermal Energies -1214.411426 Eh
Sum of electronic and thermal Enthalpies -1214.410482 Eh
Sum of electronic and thermal Free Energies -1214.462296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0470 -0.4937 1.7641 3.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1024 -82.5755 -88.8933 4.1506 4.8233 -0.5212

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