GENERAL INFO

Title: 000060031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 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: -1736.08734944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6777 -3.5247 2.0672 6.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7407 -137.0694 -169.4561 10.6772 -6.9082 -3.4421

JOB |

Energies

Energy Value Units
SCF Done: -1736.08729375 Eh
Zero-point correction 0.407360 Eh
Thermal correction to Energy 0.433650 Eh
Thermal correction to Enthalpy 0.434594 Eh
Thermal correction to Gibbs Free Energy 0.346776 Eh
Sum of electronic and zero-point Energies -1735.679934 Eh
Sum of electronic and thermal Energies -1735.653643 Eh
Sum of electronic and thermal Enthalpies -1735.652699 Eh
Sum of electronic and thermal Free Energies -1735.740518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8458 -4.5294 -1.8084 6.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7911 -153.3350 -168.0935 6.2915 9.8289 4.9990

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