GENERAL INFO

Title: 000090907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -1676.26086963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2840 1.8767 0.4116 9.4808

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0031 -138.6474 -155.9611 -14.6502 -1.7224 0.1986

JOB |

Energies

Energy Value Units
SCF Done: -1676.26088481 Eh
Zero-point correction 0.319570 Eh
Thermal correction to Energy 0.341192 Eh
Thermal correction to Enthalpy 0.342136 Eh
Thermal correction to Gibbs Free Energy 0.267588 Eh
Sum of electronic and zero-point Energies -1675.941315 Eh
Sum of electronic and thermal Energies -1675.919693 Eh
Sum of electronic and thermal Enthalpies -1675.918749 Eh
Sum of electronic and thermal Free Energies -1675.993296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3196 1.6900 0.4161 9.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6837 -137.8437 -155.9555 -12.5784 -1.2157 0.1276

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