GENERAL INFO

Title: 000194216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115565
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: -1481.66814209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7833 1.7914 5.9758 6.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5176 -150.0238 -142.3753 -2.2704 -13.6674 -2.9249

JOB |

Energies

Energy Value Units
SCF Done: -1481.66808268 Eh
Zero-point correction 0.311144 Eh
Thermal correction to Energy 0.334229 Eh
Thermal correction to Enthalpy 0.335173 Eh
Thermal correction to Gibbs Free Energy 0.255038 Eh
Sum of electronic and zero-point Energies -1481.356939 Eh
Sum of electronic and thermal Energies -1481.333854 Eh
Sum of electronic and thermal Enthalpies -1481.332910 Eh
Sum of electronic and thermal Free Energies -1481.413045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8909 -3.8647 -4.0299 6.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1852 -143.1780 -153.4932 -4.0140 4.2112 -0.5456

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