GENERAL INFO

Title: 000027447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18599
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: -1481.66473664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0209 5.3600 1.4239 5.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8253 -145.6382 -145.8900 -14.7858 -11.5428 1.3289

JOB |

Energies

Energy Value Units
SCF Done: -1481.66476692 Eh
Zero-point correction 0.310880 Eh
Thermal correction to Energy 0.333966 Eh
Thermal correction to Enthalpy 0.334910 Eh
Thermal correction to Gibbs Free Energy 0.255477 Eh
Sum of electronic and zero-point Energies -1481.353887 Eh
Sum of electronic and thermal Energies -1481.330801 Eh
Sum of electronic and thermal Enthalpies -1481.329857 Eh
Sum of electronic and thermal Free Energies -1481.409290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7717 5.2893 -0.8243 5.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0364 -150.1027 -145.9752 12.7620 -10.0688 -0.2949

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