GENERAL INFO

Title: 000185190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 2 O 2 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: -1561.10990188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9142 3.5666 0.3099 4.6162

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2066 -131.6690 -134.6599 4.8840 -4.7959 -3.0090

JOB |

Energies

Energy Value Units
SCF Done: -1561.10990059 Eh
Zero-point correction 0.292148 Eh
Thermal correction to Energy 0.313278 Eh
Thermal correction to Enthalpy 0.314222 Eh
Thermal correction to Gibbs Free Energy 0.237629 Eh
Sum of electronic and zero-point Energies -1560.817752 Eh
Sum of electronic and thermal Energies -1560.796623 Eh
Sum of electronic and thermal Enthalpies -1560.795679 Eh
Sum of electronic and thermal Free Energies -1560.872272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9740 -2.3988 -2.5903 4.6161

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2211 -137.6388 -130.2672 3.3373 6.1665 0.6663

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