GENERAL INFO

Title: 000055519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 O 4 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: -1488.81845620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2507 -3.7558 0.3519 3.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3738 -140.4042 -148.1930 -1.1425 -5.1025 2.0131

JOB |

Energies

Energy Value Units
SCF Done: -1488.81836094 Eh
Zero-point correction 0.359705 Eh
Thermal correction to Energy 0.383838 Eh
Thermal correction to Enthalpy 0.384782 Eh
Thermal correction to Gibbs Free Energy 0.303614 Eh
Sum of electronic and zero-point Energies -1488.458656 Eh
Sum of electronic and thermal Energies -1488.434523 Eh
Sum of electronic and thermal Enthalpies -1488.433579 Eh
Sum of electronic and thermal Free Energies -1488.514747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3370 -3.7584 -0.2429 3.7813

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9513 -138.7129 -149.5108 0.9919 -4.8161 -1.8176

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