GENERAL INFO

Title: 000178953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 N 1 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: -1107.62052974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0520 -1.3886 0.8262 2.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5405 -99.5061 -118.0017 -12.2612 -4.5687 -1.6328

JOB |

Energies

Energy Value Units
SCF Done: -1107.62051412 Eh
Zero-point correction 0.260521 Eh
Thermal correction to Energy 0.277521 Eh
Thermal correction to Enthalpy 0.278465 Eh
Thermal correction to Gibbs Free Energy 0.215666 Eh
Sum of electronic and zero-point Energies -1107.359993 Eh
Sum of electronic and thermal Energies -1107.342993 Eh
Sum of electronic and thermal Enthalpies -1107.342049 Eh
Sum of electronic and thermal Free Energies -1107.404848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1271 -1.2567 0.8474 2.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7287 -98.8457 -117.9570 -13.4630 -3.9730 -1.8214

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