GENERAL INFO

Title: 000264054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NOS2
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: -1428.28257943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2160 -1.8981 1.9262 2.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2913 -118.9070 -113.3654 -9.4017 7.6240 5.9479

JOB |

Energies

Energy Value Units
SCF Done: -1428.28249790 Eh
Zero-point correction 0.229485 Eh
Thermal correction to Energy 0.243960 Eh
Thermal correction to Enthalpy 0.244904 Eh
Thermal correction to Gibbs Free Energy 0.186795 Eh
Sum of electronic and zero-point Energies -1428.053013 Eh
Sum of electronic and thermal Energies -1428.038538 Eh
Sum of electronic and thermal Enthalpies -1428.037594 Eh
Sum of electronic and thermal Free Energies -1428.095702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5270 -0.9206 -2.4972 2.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0237 -114.0794 -121.8474 4.2649 6.8679 -7.5548

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