GENERAL INFO

Title: 000055246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37249
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: -1427.48960232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1541 2.4086 -2.7747 3.8513

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6911 -143.0987 -138.2183 -4.9174 -2.0277 3.8106

JOB |

Energies

Energy Value Units
SCF Done: -1427.48957400 Eh
Zero-point correction 0.312936 Eh
Thermal correction to Energy 0.336329 Eh
Thermal correction to Enthalpy 0.337273 Eh
Thermal correction to Gibbs Free Energy 0.255992 Eh
Sum of electronic and zero-point Energies -1427.176638 Eh
Sum of electronic and thermal Energies -1427.153245 Eh
Sum of electronic and thermal Enthalpies -1427.152301 Eh
Sum of electronic and thermal Free Energies -1427.233582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4196 3.7044 -0.9669 3.8515

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4775 -135.9152 -140.0811 -6.4762 -1.0006 4.5190

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