GENERAL INFO

Title: 000113830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -1472.03030427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3379 1.6190 1.3483 2.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2753 -122.2942 -127.0342 0.9726 -2.4198 -0.9699

JOB |

Energies

Energy Value Units
SCF Done: -1472.03024730 Eh
Zero-point correction 0.330304 Eh
Thermal correction to Energy 0.349726 Eh
Thermal correction to Enthalpy 0.350671 Eh
Thermal correction to Gibbs Free Energy 0.276750 Eh
Sum of electronic and zero-point Energies -1471.699943 Eh
Sum of electronic and thermal Energies -1471.680521 Eh
Sum of electronic and thermal Enthalpies -1471.679577 Eh
Sum of electronic and thermal Free Energies -1471.753497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2438 -1.5931 -1.4646 2.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1613 -121.7172 -126.9113 -1.2352 2.0616 -0.4598

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