GENERAL INFO

Title: 000190056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -1257.66431473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1871 -6.2003 -2.6697 7.0961

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5768 -131.9514 -124.7751 4.6971 -8.0832 -0.9158

JOB |

Energies

Energy Value Units
SCF Done: -1257.66431433 Eh
Zero-point correction 0.265202 Eh
Thermal correction to Energy 0.284226 Eh
Thermal correction to Enthalpy 0.285170 Eh
Thermal correction to Gibbs Free Energy 0.215321 Eh
Sum of electronic and zero-point Energies -1257.399113 Eh
Sum of electronic and thermal Energies -1257.380089 Eh
Sum of electronic and thermal Enthalpies -1257.379145 Eh
Sum of electronic and thermal Free Energies -1257.448994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8606 5.0598 -1.0650 7.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3229 -125.0128 -122.5486 7.1690 9.3335 4.3737

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