GENERAL INFO

Title: 000058706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1429.68932159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5839 0.4445 2.4429 6.1111

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8404 -144.3449 -143.8345 -16.6508 5.5306 -0.3102

JOB |

Energies

Energy Value Units
SCF Done: -1429.68924600 Eh
Zero-point correction 0.348804 Eh
Thermal correction to Energy 0.369204 Eh
Thermal correction to Enthalpy 0.370148 Eh
Thermal correction to Gibbs Free Energy 0.297807 Eh
Sum of electronic and zero-point Energies -1429.340442 Eh
Sum of electronic and thermal Energies -1429.320042 Eh
Sum of electronic and thermal Enthalpies -1429.319098 Eh
Sum of electronic and thermal Free Energies -1429.391439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6974 -0.0803 -2.2076 6.1107

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3436 -142.1753 -144.1039 14.7055 6.0585 -0.3364

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