GENERAL INFO

Title: 000150617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1748.89585757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3709 -2.8423 -0.1581 3.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.8679 -118.3011 -163.8097 -4.3586 -0.2772 4.0229

JOB |

Energies

Energy Value Units
SCF Done: -1748.89584053 Eh
Zero-point correction 0.342651 Eh
Thermal correction to Energy 0.365620 Eh
Thermal correction to Enthalpy 0.366564 Eh
Thermal correction to Gibbs Free Energy 0.288194 Eh
Sum of electronic and zero-point Energies -1748.553190 Eh
Sum of electronic and thermal Energies -1748.530221 Eh
Sum of electronic and thermal Enthalpies -1748.529277 Eh
Sum of electronic and thermal Free Energies -1748.607646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5562 2.9984 -0.2924 3.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.5951 -118.2777 -163.7134 -2.1144 0.4021 -4.5481

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