GENERAL INFO

Title: 000197690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 3 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: -1390.45421867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6592 -5.9822 1.8748 6.4849

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5909 -142.1516 -144.2184 -13.6470 -8.6069 -5.6388

JOB |

Energies

Energy Value Units
SCF Done: -1390.45424125 Eh
Zero-point correction 0.317645 Eh
Thermal correction to Energy 0.340530 Eh
Thermal correction to Enthalpy 0.341474 Eh
Thermal correction to Gibbs Free Energy 0.262612 Eh
Sum of electronic and zero-point Energies -1390.136597 Eh
Sum of electronic and thermal Energies -1390.113711 Eh
Sum of electronic and thermal Enthalpies -1390.112767 Eh
Sum of electronic and thermal Free Energies -1390.191629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1233 -5.9139 -1.6032 6.4848

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1822 -142.9551 -144.2538 13.7649 -8.6024 6.2129

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