GENERAL INFO

Title: 000190682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1389.29904771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2246 -0.5662 1.2067 1.3517

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2564 -116.6911 -136.0130 5.7741 -0.8535 -13.0858

JOB |

Energies

Energy Value Units
SCF Done: -1389.29899683 Eh
Zero-point correction 0.296351 Eh
Thermal correction to Energy 0.317970 Eh
Thermal correction to Enthalpy 0.318914 Eh
Thermal correction to Gibbs Free Energy 0.241318 Eh
Sum of electronic and zero-point Energies -1389.002646 Eh
Sum of electronic and thermal Energies -1388.981027 Eh
Sum of electronic and thermal Enthalpies -1388.980083 Eh
Sum of electronic and thermal Free Energies -1389.057679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 0.4282 -1.1494 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2050 -112.5713 -137.5793 -0.4148 -4.1951 -11.0223

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