GENERAL INFO

Title: 000024145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 1 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: -1488.48072237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2955 -7.5469 -2.4392 8.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7330 -144.0017 -161.9282 -21.9133 -19.7611 -12.0998

JOB |

Energies

Energy Value Units
SCF Done: -1488.48069698 Eh
Zero-point correction 0.345817 Eh
Thermal correction to Energy 0.370168 Eh
Thermal correction to Enthalpy 0.371112 Eh
Thermal correction to Gibbs Free Energy 0.286853 Eh
Sum of electronic and zero-point Energies -1488.134880 Eh
Sum of electronic and thermal Energies -1488.110529 Eh
Sum of electronic and thermal Enthalpies -1488.109585 Eh
Sum of electronic and thermal Free Energies -1488.193844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9728 -7.7184 -2.0181 8.0370

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9851 -142.7751 -160.1453 -22.9947 -18.9310 -11.5064

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