GENERAL INFO

Title: 000178954
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104237
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: -1107.62028903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7607 3.4375 1.9131 4.0069

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2372 -100.0871 -118.1584 3.6475 -4.0616 -0.0574

JOB |

Energies

Energy Value Units
SCF Done: -1107.62026316 Eh
Zero-point correction 0.260598 Eh
Thermal correction to Energy 0.277543 Eh
Thermal correction to Enthalpy 0.278487 Eh
Thermal correction to Gibbs Free Energy 0.215846 Eh
Sum of electronic and zero-point Energies -1107.359665 Eh
Sum of electronic and thermal Energies -1107.342720 Eh
Sum of electronic and thermal Enthalpies -1107.341776 Eh
Sum of electronic and thermal Free Energies -1107.404417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4798 3.6800 1.5110 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9000 -99.8514 -117.9676 3.3517 -3.8956 -1.3886

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