GENERAL INFO

Title: 000210230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 S 1
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: -994.392388568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4371 0.0018 0.3547 2.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0857 -90.2397 -108.2758 -0.0464 5.3785 -0.0138

JOB |

Energies

Energy Value Units
SCF Done: -994.392387812 Eh
Zero-point correction 0.250884 Eh
Thermal correction to Energy 0.264306 Eh
Thermal correction to Enthalpy 0.265250 Eh
Thermal correction to Gibbs Free Energy 0.207659 Eh
Sum of electronic and zero-point Energies -994.141504 Eh
Sum of electronic and thermal Energies -994.128082 Eh
Sum of electronic and thermal Enthalpies -994.127138 Eh
Sum of electronic and thermal Free Energies -994.184728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4358 -0.0001 -0.3633 2.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3975 -90.2398 -108.1984 0.0505 -5.4518 0.0376

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