GENERAL INFO

Title: 000092343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 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: -1447.68449090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0001 0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1440 -102.8480 -130.6682 -10.4270 -13.2604 4.9060

JOB |

Energies

Energy Value Units
SCF Done: -1447.68449923 Eh
Zero-point correction 0.269031 Eh
Thermal correction to Energy 0.287403 Eh
Thermal correction to Enthalpy 0.288347 Eh
Thermal correction to Gibbs Free Energy 0.219135 Eh
Sum of electronic and zero-point Energies -1447.415468 Eh
Sum of electronic and thermal Energies -1447.397097 Eh
Sum of electronic and thermal Enthalpies -1447.396153 Eh
Sum of electronic and thermal Free Energies -1447.465365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3452 -100.4077 -130.9066 13.0478 -10.1814 2.5645

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