GENERAL INFO

Title: 000113918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 1 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: -1240.17439402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6171 -3.7715 -0.3622 3.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1076 -134.9666 -126.2721 -7.5060 -1.0713 -0.4661

JOB |

Energies

Energy Value Units
SCF Done: -1240.17433375 Eh
Zero-point correction 0.309743 Eh
Thermal correction to Energy 0.329259 Eh
Thermal correction to Enthalpy 0.330203 Eh
Thermal correction to Gibbs Free Energy 0.261816 Eh
Sum of electronic and zero-point Energies -1239.864590 Eh
Sum of electronic and thermal Energies -1239.845075 Eh
Sum of electronic and thermal Enthalpies -1239.844131 Eh
Sum of electronic and thermal Free Energies -1239.912518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1127 3.7740 -0.6982 3.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4727 -132.4970 -125.9900 -9.4482 2.3180 -0.0960

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