GENERAL INFO

Title: 000102379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 1 O 3 S 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1656.09941797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9649 -4.7030 4.0372 7.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5202 -95.9346 -138.2484 -4.5692 20.2056 1.0602

JOB |

Energies

Energy Value Units
SCF Done: -1656.09939468 Eh
Zero-point correction 0.281585 Eh
Thermal correction to Energy 0.301224 Eh
Thermal correction to Enthalpy 0.302168 Eh
Thermal correction to Gibbs Free Energy 0.232140 Eh
Sum of electronic and zero-point Energies -1655.817810 Eh
Sum of electronic and thermal Energies -1655.798171 Eh
Sum of electronic and thermal Enthalpies -1655.797227 Eh
Sum of electronic and thermal Free Energies -1655.867254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9893 -3.4770 4.2531 8.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7472 -96.1271 -138.3477 -4.1128 18.3526 -1.0542

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