GENERAL INFO

Title: 000060303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1450.61113706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1306 -1.4759 1.0017 2.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7529 -143.4050 -163.6789 5.9820 11.1259 -6.7483

JOB |

Energies

Energy Value Units
SCF Done: -1450.61113383 Eh
Zero-point correction 0.345135 Eh
Thermal correction to Energy 0.366998 Eh
Thermal correction to Enthalpy 0.367942 Eh
Thermal correction to Gibbs Free Energy 0.289284 Eh
Sum of electronic and zero-point Energies -1450.265998 Eh
Sum of electronic and thermal Energies -1450.244136 Eh
Sum of electronic and thermal Enthalpies -1450.243192 Eh
Sum of electronic and thermal Free Energies -1450.321849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1583 1.5043 -0.8939 2.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6823 -142.8403 -164.2465 -5.8555 -11.0357 -5.6226

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