GENERAL INFO

Title: 000082096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 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: -1351.94743495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8901 -0.7238 -0.7714 1.3825

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2213 -100.2692 -115.7279 -7.3010 -5.2662 3.2424

JOB |

Energies

Energy Value Units
SCF Done: -1351.94742083 Eh
Zero-point correction 0.202914 Eh
Thermal correction to Energy 0.217077 Eh
Thermal correction to Enthalpy 0.218021 Eh
Thermal correction to Gibbs Free Energy 0.160918 Eh
Sum of electronic and zero-point Energies -1351.744507 Eh
Sum of electronic and thermal Energies -1351.730344 Eh
Sum of electronic and thermal Enthalpies -1351.729400 Eh
Sum of electronic and thermal Free Energies -1351.786503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9369 -0.8583 0.5463 1.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3616 -98.3763 -115.7728 9.8724 0.2102 3.3479

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