GENERAL INFO

Title: 000130606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75604
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: -1389.12482239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6052 5.6528 -4.5872 7.3050

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3328 -140.3908 -143.7808 12.7491 -4.2955 11.6021

JOB |

Energies

Energy Value Units
SCF Done: -1389.12484310 Eh
Zero-point correction 0.293268 Eh
Thermal correction to Energy 0.315086 Eh
Thermal correction to Enthalpy 0.316030 Eh
Thermal correction to Gibbs Free Energy 0.239286 Eh
Sum of electronic and zero-point Energies -1388.831575 Eh
Sum of electronic and thermal Energies -1388.809757 Eh
Sum of electronic and thermal Enthalpies -1388.808813 Eh
Sum of electronic and thermal Free Energies -1388.885557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3842 5.4270 4.8757 7.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2093 -135.0702 -145.1518 -12.7548 -4.8027 -10.6287

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