GENERAL INFO

Title: 000173314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 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: -1483.55638297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7345 -0.8736 1.5140 4.1233

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1908 -117.7794 -123.3696 -10.9816 3.6660 -3.0830

JOB |

Energies

Energy Value Units
SCF Done: -1483.55637442 Eh
Zero-point correction 0.241289 Eh
Thermal correction to Energy 0.260305 Eh
Thermal correction to Enthalpy 0.261249 Eh
Thermal correction to Gibbs Free Energy 0.191548 Eh
Sum of electronic and zero-point Energies -1483.315086 Eh
Sum of electronic and thermal Energies -1483.296070 Eh
Sum of electronic and thermal Enthalpies -1483.295126 Eh
Sum of electronic and thermal Free Energies -1483.364827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6852 0.4048 1.8039 4.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2594 -118.6234 -122.4157 -9.3609 -5.8224 4.0294

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