GENERAL INFO

Title: 000178343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 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: -1339.53081957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0915 1.0227 0.4340 3.2851

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6446 -133.6245 -155.0964 6.7553 -4.7760 0.3918

JOB |

Energies

Energy Value Units
SCF Done: -1339.53082588 Eh
Zero-point correction 0.360297 Eh
Thermal correction to Energy 0.383176 Eh
Thermal correction to Enthalpy 0.384120 Eh
Thermal correction to Gibbs Free Energy 0.305789 Eh
Sum of electronic and zero-point Energies -1339.170529 Eh
Sum of electronic and thermal Energies -1339.147650 Eh
Sum of electronic and thermal Enthalpies -1339.146706 Eh
Sum of electronic and thermal Free Energies -1339.225037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7717 1.7159 0.4071 3.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0691 -135.8164 -155.2999 4.2725 -3.4645 1.8635

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