GENERAL INFO

Title: 000037266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1502.24760431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2160 0.0954 1.8364 3.7046

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6442 -132.1637 -114.3572 0.3224 4.9467 1.1299

JOB |

Energies

Energy Value Units
SCF Done: -1502.24761277 Eh
Zero-point correction 0.211754 Eh
Thermal correction to Energy 0.227885 Eh
Thermal correction to Enthalpy 0.228830 Eh
Thermal correction to Gibbs Free Energy 0.165438 Eh
Sum of electronic and zero-point Energies -1502.035858 Eh
Sum of electronic and thermal Energies -1502.019727 Eh
Sum of electronic and thermal Enthalpies -1502.018783 Eh
Sum of electronic and thermal Free Energies -1502.082175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2688 -0.0879 1.7408 3.7045

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3622 -132.1674 -114.7988 0.2305 -3.1613 -1.0838

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