GENERAL INFO

Title: 000103230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83801
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: -1561.11065450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8423 0.0708 0.5019 8.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6595 -141.2319 -129.1709 7.1077 -1.2143 1.0717

JOB |

Energies

Energy Value Units
SCF Done: -1561.11068342 Eh
Zero-point correction 0.293157 Eh
Thermal correction to Energy 0.313659 Eh
Thermal correction to Enthalpy 0.314603 Eh
Thermal correction to Gibbs Free Energy 0.242435 Eh
Sum of electronic and zero-point Energies -1560.817526 Eh
Sum of electronic and thermal Energies -1560.797025 Eh
Sum of electronic and thermal Enthalpies -1560.796080 Eh
Sum of electronic and thermal Free Energies -1560.868249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7917 0.9768 0.4410 8.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4062 -139.2601 -129.2344 11.7916 -2.0200 1.1145

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