GENERAL INFO

Title: 000210688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NOS2
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: -1429.50781302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1969 1.9438 0.5131 2.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7497 -126.5066 -114.3065 -2.3576 1.4510 3.1627

JOB |

Energies

Energy Value Units
SCF Done: -1429.50776430 Eh
Zero-point correction 0.251704 Eh
Thermal correction to Energy 0.268551 Eh
Thermal correction to Enthalpy 0.269495 Eh
Thermal correction to Gibbs Free Energy 0.204117 Eh
Sum of electronic and zero-point Energies -1429.256061 Eh
Sum of electronic and thermal Energies -1429.239213 Eh
Sum of electronic and thermal Enthalpies -1429.238269 Eh
Sum of electronic and thermal Free Energies -1429.303647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2018 -1.9693 -0.3913 2.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4261 -124.9431 -114.6564 2.1795 -1.9015 3.8518

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