GENERAL INFO

Title: 000112566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88009
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: -1145.66363145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7183 -1.0413 0.6608 6.8305

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0052 -106.5630 -123.8317 -14.0610 1.1780 4.2356

JOB |

Energies

Energy Value Units
SCF Done: -1145.66359932 Eh
Zero-point correction 0.267017 Eh
Thermal correction to Energy 0.283965 Eh
Thermal correction to Enthalpy 0.284909 Eh
Thermal correction to Gibbs Free Energy 0.222499 Eh
Sum of electronic and zero-point Energies -1145.396583 Eh
Sum of electronic and thermal Energies -1145.379634 Eh
Sum of electronic and thermal Enthalpies -1145.378690 Eh
Sum of electronic and thermal Free Energies -1145.441100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8095 -0.4835 -0.2190 6.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8978 -104.0329 -124.1258 10.8066 -0.2995 -1.0228

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