GENERAL INFO

Title: 000132109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 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: -1202.11148986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0452 -1.1672 0.0762 3.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8994 -117.3057 -128.4175 -8.9346 -0.6591 7.6092

JOB |

Energies

Energy Value Units
SCF Done: -1202.11149150 Eh
Zero-point correction 0.305257 Eh
Thermal correction to Energy 0.324094 Eh
Thermal correction to Enthalpy 0.325038 Eh
Thermal correction to Gibbs Free Energy 0.256512 Eh
Sum of electronic and zero-point Energies -1201.806234 Eh
Sum of electronic and thermal Energies -1201.787397 Eh
Sum of electronic and thermal Enthalpies -1201.786453 Eh
Sum of electronic and thermal Free Energies -1201.854980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1073 0.9951 -0.0115 3.2627

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1056 -114.5955 -129.7951 -9.7176 -2.5780 -5.3820

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