GENERAL INFO

Title: 000148801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80011
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: -1522.70224623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4185 2.0718 7.4665 8.4692

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5874 -146.8865 -167.2585 3.5353 -33.1784 1.4320

JOB |

Energies

Energy Value Units
SCF Done: -1522.70227976 Eh
Zero-point correction 0.350802 Eh
Thermal correction to Energy 0.375597 Eh
Thermal correction to Enthalpy 0.376541 Eh
Thermal correction to Gibbs Free Energy 0.294020 Eh
Sum of electronic and zero-point Energies -1522.351478 Eh
Sum of electronic and thermal Energies -1522.326683 Eh
Sum of electronic and thermal Enthalpies -1522.325739 Eh
Sum of electronic and thermal Free Energies -1522.408260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8051 -3.7957 6.5450 8.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8992 -147.2998 -168.7619 3.9956 31.1070 -0.0008

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