GENERAL INFO

Title: 000083612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 N 1 O 2 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: -1296.75233262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5462 -5.3980 -3.8154 7.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4692 -137.5277 -128.1913 -16.1893 -16.2435 -4.8123

JOB |

Energies

Energy Value Units
SCF Done: -1296.75229199 Eh
Zero-point correction 0.279731 Eh
Thermal correction to Energy 0.299267 Eh
Thermal correction to Enthalpy 0.300211 Eh
Thermal correction to Gibbs Free Energy 0.228218 Eh
Sum of electronic and zero-point Energies -1296.472561 Eh
Sum of electronic and thermal Energies -1296.453025 Eh
Sum of electronic and thermal Enthalpies -1296.452081 Eh
Sum of electronic and thermal Free Energies -1296.524074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4588 6.1570 -2.5305 7.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2423 -138.5633 -126.3455 -17.6107 11.4410 1.9469

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