GENERAL INFO

Title: 000124668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1427.50026729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4640 -6.6400 4.1450 14.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2849 -153.4526 -151.7219 -2.3516 -11.8257 11.3939

JOB |

Energies

Energy Value Units
SCF Done: -1427.50030780 Eh
Zero-point correction 0.314187 Eh
Thermal correction to Energy 0.336749 Eh
Thermal correction to Enthalpy 0.337693 Eh
Thermal correction to Gibbs Free Energy 0.260397 Eh
Sum of electronic and zero-point Energies -1427.186121 Eh
Sum of electronic and thermal Energies -1427.163559 Eh
Sum of electronic and thermal Enthalpies -1427.162615 Eh
Sum of electronic and thermal Free Energies -1427.239910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2298 -8.0992 -1.2112 14.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7624 -162.1875 -143.3502 -0.8639 -11.4878 -7.3318

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