GENERAL INFO

Title: 000098151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 1 O 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: -1310.74783891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2360 0.6292 0.0949 1.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4542 -100.3939 -89.7348 4.3765 0.8983 2.3443

JOB |

Energies

Energy Value Units
SCF Done: -1310.74780259 Eh
Zero-point correction 0.159811 Eh
Thermal correction to Energy 0.172435 Eh
Thermal correction to Enthalpy 0.173379 Eh
Thermal correction to Gibbs Free Energy 0.118195 Eh
Sum of electronic and zero-point Energies -1310.587991 Eh
Sum of electronic and thermal Energies -1310.575367 Eh
Sum of electronic and thermal Enthalpies -1310.574423 Eh
Sum of electronic and thermal Free Energies -1310.629608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2191 -0.5947 0.3060 1.3905

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1623 -100.4454 -89.5843 1.8424 -3.1912 2.5683

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