GENERAL INFO

Title: 000127853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66397
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: -1107.51455883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8149 3.6866 0.4369 3.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5352 -117.1390 -111.4689 7.8955 -0.8127 -4.7504

JOB |

Energies

Energy Value Units
SCF Done: -1107.51451216 Eh
Zero-point correction 0.256771 Eh
Thermal correction to Energy 0.274575 Eh
Thermal correction to Enthalpy 0.275519 Eh
Thermal correction to Gibbs Free Energy 0.208050 Eh
Sum of electronic and zero-point Energies -1107.257742 Eh
Sum of electronic and thermal Energies -1107.239937 Eh
Sum of electronic and thermal Enthalpies -1107.238993 Eh
Sum of electronic and thermal Free Energies -1107.306462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9676 -3.6428 0.4906 3.8010

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1646 -115.1037 -111.2800 8.4399 1.3264 4.1577

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