GENERAL INFO

Title: 000027755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 O 4 S 2
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: -1995.00889315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1624 3.7396 -0.9689 4.0341

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.8871 -169.5211 -177.6802 -21.1362 -3.9431 -5.0343

JOB |

Energies

Energy Value Units
SCF Done: -1995.00889788 Eh
Zero-point correction 0.349930 Eh
Thermal correction to Energy 0.377330 Eh
Thermal correction to Enthalpy 0.378274 Eh
Thermal correction to Gibbs Free Energy 0.288887 Eh
Sum of electronic and zero-point Energies -1994.658968 Eh
Sum of electronic and thermal Energies -1994.631568 Eh
Sum of electronic and thermal Enthalpies -1994.630624 Eh
Sum of electronic and thermal Free Energies -1994.720011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8479 3.5827 -0.1317 4.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9741 -173.5572 -182.9254 20.7250 -10.6436 5.9325

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