GENERAL INFO

Title: 000070859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1508.88501736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2670 -3.0145 -0.6348 3.3310

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2451 -134.9196 -127.1621 4.4902 -5.7187 -3.6807

JOB |

Energies

Energy Value Units
SCF Done: -1508.88498474 Eh
Zero-point correction 0.312954 Eh
Thermal correction to Energy 0.332554 Eh
Thermal correction to Enthalpy 0.333498 Eh
Thermal correction to Gibbs Free Energy 0.263006 Eh
Sum of electronic and zero-point Energies -1508.572031 Eh
Sum of electronic and thermal Energies -1508.552431 Eh
Sum of electronic and thermal Enthalpies -1508.551487 Eh
Sum of electronic and thermal Free Energies -1508.621979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8340 -2.7497 -0.4175 3.3315

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5829 -131.8084 -127.0874 5.2339 -5.4367 -3.7097

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