GENERAL INFO

Title: 000105912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 3 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: -1976.13436280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4223 -3.5457 -3.0423 6.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9532 -170.4501 -189.4519 -17.4495 -22.8216 -8.3644

JOB |

Energies

Energy Value Units
SCF Done: -1976.13430905 Eh
Zero-point correction 0.381070 Eh
Thermal correction to Energy 0.410154 Eh
Thermal correction to Enthalpy 0.411098 Eh
Thermal correction to Gibbs Free Energy 0.314972 Eh
Sum of electronic and zero-point Energies -1975.753239 Eh
Sum of electronic and thermal Energies -1975.724155 Eh
Sum of electronic and thermal Enthalpies -1975.723211 Eh
Sum of electronic and thermal Free Energies -1975.819337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2960 3.8500 -2.8482 6.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4057 -170.0244 -188.1344 -17.4609 21.6528 7.9648

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