GENERAL INFO

Title: 000152800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1 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: -1335.21835857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3430 -1.8641 1.9482 2.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1931 -123.7042 -146.4971 -6.0208 11.8218 -0.6236

JOB |

Energies

Energy Value Units
SCF Done: -1335.21832514 Eh
Zero-point correction 0.303325 Eh
Thermal correction to Energy 0.323938 Eh
Thermal correction to Enthalpy 0.324882 Eh
Thermal correction to Gibbs Free Energy 0.251411 Eh
Sum of electronic and zero-point Energies -1334.915000 Eh
Sum of electronic and thermal Energies -1334.894387 Eh
Sum of electronic and thermal Enthalpies -1334.893443 Eh
Sum of electronic and thermal Free Energies -1334.966914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3005 2.0202 1.7923 2.7173

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6085 -124.0964 -144.8549 -5.7090 -12.9174 -1.1784

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