GENERAL INFO

Title: 000010668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -1393.50502099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2799 -0.0138 0.1106 1.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2716 -111.8954 -115.7785 -4.5294 3.0009 -3.5948

JOB |

Energies

Energy Value Units
SCF Done: -1393.50501211 Eh
Zero-point correction 0.270582 Eh
Thermal correction to Energy 0.288537 Eh
Thermal correction to Enthalpy 0.289481 Eh
Thermal correction to Gibbs Free Energy 0.222928 Eh
Sum of electronic and zero-point Energies -1393.234430 Eh
Sum of electronic and thermal Energies -1393.216475 Eh
Sum of electronic and thermal Enthalpies -1393.215531 Eh
Sum of electronic and thermal Free Energies -1393.282084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2361 0.3405 -0.0632 1.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2215 -108.9607 -116.3510 5.3522 -1.5415 -3.6735

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