GENERAL INFO

Title: 000107496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84994
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: -1502.66785437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8133 5.3195 2.2280 5.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2397 -155.8936 -160.5102 9.5068 -4.9994 4.7406

JOB |

Energies

Energy Value Units
SCF Done: -1502.66783358 Eh
Zero-point correction 0.318291 Eh
Thermal correction to Energy 0.342306 Eh
Thermal correction to Enthalpy 0.343250 Eh
Thermal correction to Gibbs Free Energy 0.261206 Eh
Sum of electronic and zero-point Energies -1502.349543 Eh
Sum of electronic and thermal Energies -1502.325528 Eh
Sum of electronic and thermal Enthalpies -1502.324584 Eh
Sum of electronic and thermal Free Energies -1502.406627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5050 4.7467 3.0212 5.8244

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7589 -160.3966 -159.7006 3.0085 -0.7405 5.5590

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