GENERAL INFO

Title: 000114337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1278.23614325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1987 3.2138 0.0137 3.4300

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0910 -125.0125 -132.9942 -8.2259 -0.9565 -1.1910

JOB |

Energies

Energy Value Units
SCF Done: -1278.23607583 Eh
Zero-point correction 0.318095 Eh
Thermal correction to Energy 0.337225 Eh
Thermal correction to Enthalpy 0.338170 Eh
Thermal correction to Gibbs Free Energy 0.267992 Eh
Sum of electronic and zero-point Energies -1277.917981 Eh
Sum of electronic and thermal Energies -1277.898850 Eh
Sum of electronic and thermal Enthalpies -1277.897906 Eh
Sum of electronic and thermal Free Energies -1277.968084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8682 3.3168 -0.1310 3.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3479 -126.5721 -132.8283 -8.3858 -0.3518 -2.3387

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