GENERAL INFO

Title: 000284087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NOS2
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: -1467.55782542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1770 0.6576 1.1984 4.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4211 -126.5173 -127.9761 -3.7920 -3.2326 -2.4269

JOB |

Energies

Energy Value Units
SCF Done: -1467.55783143 Eh
Zero-point correction 0.255643 Eh
Thermal correction to Energy 0.273876 Eh
Thermal correction to Enthalpy 0.274820 Eh
Thermal correction to Gibbs Free Energy 0.207693 Eh
Sum of electronic and zero-point Energies -1467.302188 Eh
Sum of electronic and thermal Energies -1467.283956 Eh
Sum of electronic and thermal Enthalpies -1467.283012 Eh
Sum of electronic and thermal Free Energies -1467.350138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3009 0.9054 0.0070 4.3952

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1391 -127.9457 -124.7628 -5.4778 0.0503 0.1185

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