GENERAL INFO

Title: 000091352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1145.67772867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2331 0.9271 0.0084 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6424 -113.5803 -124.9840 -14.7480 0.0539 -0.0474

JOB |

Energies

Energy Value Units
SCF Done: -1145.67771824 Eh
Zero-point correction 0.266974 Eh
Thermal correction to Energy 0.283257 Eh
Thermal correction to Enthalpy 0.284202 Eh
Thermal correction to Gibbs Free Energy 0.222702 Eh
Sum of electronic and zero-point Energies -1145.410744 Eh
Sum of electronic and thermal Energies -1145.394461 Eh
Sum of electronic and thermal Enthalpies -1145.393517 Eh
Sum of electronic and thermal Free Energies -1145.455016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2510 0.9027 0.0121 1.5427

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0886 -113.2172 -124.9840 -14.9738 -0.0055 -0.0002

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