GENERAL INFO

Title: 000071462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 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: -1520.65293026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2052 3.7967 4.8080 6.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1003 -128.7239 -121.4365 2.5847 -4.4628 -12.5491

JOB |

Energies

Energy Value Units
SCF Done: -1520.65280426 Eh
Zero-point correction 0.244954 Eh
Thermal correction to Energy 0.262326 Eh
Thermal correction to Enthalpy 0.263270 Eh
Thermal correction to Gibbs Free Energy 0.197011 Eh
Sum of electronic and zero-point Energies -1520.407850 Eh
Sum of electronic and thermal Energies -1520.390478 Eh
Sum of electronic and thermal Enthalpies -1520.389534 Eh
Sum of electronic and thermal Free Energies -1520.455793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6019 -4.2176 4.3158 6.2434

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0251 -123.9924 -117.9304 9.2507 0.9165 9.1522

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