GENERAL INFO

Title: 000148612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 O 2 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: -1522.70346960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0600 3.3378 -1.7673 5.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5486 -150.8472 -157.9380 -22.1642 16.2185 6.3971

JOB |

Energies

Energy Value Units
SCF Done: -1522.70344798 Eh
Zero-point correction 0.351506 Eh
Thermal correction to Energy 0.376112 Eh
Thermal correction to Enthalpy 0.377057 Eh
Thermal correction to Gibbs Free Energy 0.294192 Eh
Sum of electronic and zero-point Energies -1522.351941 Eh
Sum of electronic and thermal Energies -1522.327336 Eh
Sum of electronic and thermal Enthalpies -1522.326391 Eh
Sum of electronic and thermal Free Energies -1522.409256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4086 2.4635 -2.2900 5.5451

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7148 -145.3820 -160.0992 -8.1592 19.2884 2.5785

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