GENERAL INFO

Title: 000127982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1430.01982981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5127 0.1177 0.9711 1.8015

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7061 -143.5602 -144.6743 9.5474 -17.7417 -3.3200

JOB |

Energies

Energy Value Units
SCF Done: -1430.01977046 Eh
Zero-point correction 0.358384 Eh
Thermal correction to Energy 0.383282 Eh
Thermal correction to Enthalpy 0.384227 Eh
Thermal correction to Gibbs Free Energy 0.299125 Eh
Sum of electronic and zero-point Energies -1429.661386 Eh
Sum of electronic and thermal Energies -1429.636488 Eh
Sum of electronic and thermal Enthalpies -1429.635544 Eh
Sum of electronic and thermal Free Energies -1429.720645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5198 0.1442 0.9570 1.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9281 -144.3697 -145.8317 10.6935 -16.7378 -2.3399

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