GENERAL INFO

Title: 000062922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 3 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: -1481.66710300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0057 -4.6556 -0.9951 4.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4000 -147.7248 -143.6149 4.3679 17.9470 3.2283

JOB |

Energies

Energy Value Units
SCF Done: -1481.66707950 Eh
Zero-point correction 0.310692 Eh
Thermal correction to Energy 0.333790 Eh
Thermal correction to Enthalpy 0.334734 Eh
Thermal correction to Gibbs Free Energy 0.255294 Eh
Sum of electronic and zero-point Energies -1481.356388 Eh
Sum of electronic and thermal Energies -1481.333290 Eh
Sum of electronic and thermal Enthalpies -1481.332346 Eh
Sum of electronic and thermal Free Energies -1481.411786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5273 2.7604 3.9708 4.8647

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9559 -148.0414 -146.0756 9.8082 -15.3622 -1.5773

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