GENERAL INFO

Title: 000146191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 3 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: -1507.07467913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0716 -1.0536 0.4923 3.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5857 -147.2174 -163.8525 7.5871 0.8502 -1.8224

JOB |

Energies

Energy Value Units
SCF Done: -1507.07470187 Eh
Zero-point correction 0.380873 Eh
Thermal correction to Energy 0.405837 Eh
Thermal correction to Enthalpy 0.406781 Eh
Thermal correction to Gibbs Free Energy 0.323584 Eh
Sum of electronic and zero-point Energies -1506.693829 Eh
Sum of electronic and thermal Energies -1506.668865 Eh
Sum of electronic and thermal Enthalpies -1506.667921 Eh
Sum of electronic and thermal Free Energies -1506.751118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1039 -1.0105 -0.3618 3.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4403 -146.5512 -164.0918 -7.5712 1.5069 -0.2485

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