GENERAL INFO

Title: 000006869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 5 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: -1502.72582617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0116 -4.4933 -3.4222 5.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1312 -150.9880 -160.4522 13.6588 9.4658 -0.9059

JOB |

Energies

Energy Value Units
SCF Done: -1502.72570073 Eh
Zero-point correction 0.320673 Eh
Thermal correction to Energy 0.344033 Eh
Thermal correction to Enthalpy 0.344977 Eh
Thermal correction to Gibbs Free Energy 0.264326 Eh
Sum of electronic and zero-point Energies -1502.405028 Eh
Sum of electronic and thermal Energies -1502.381668 Eh
Sum of electronic and thermal Enthalpies -1502.380724 Eh
Sum of electronic and thermal Free Energies -1502.461374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3727 -5.4579 -1.4041 5.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5178 -154.8673 -158.0317 12.5178 0.6162 -3.8215

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