GENERAL INFO

Title: 000007232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1409.60073302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4386 -1.2280 -2.0046 2.3914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3138 -112.1949 -121.4420 -2.4327 2.3374 -0.0910

JOB |

Energies

Energy Value Units
SCF Done: -1409.60084645 Eh
Zero-point correction 0.265079 Eh
Thermal correction to Energy 0.280839 Eh
Thermal correction to Enthalpy 0.281784 Eh
Thermal correction to Gibbs Free Energy 0.220314 Eh
Sum of electronic and zero-point Energies -1409.335768 Eh
Sum of electronic and thermal Energies -1409.320007 Eh
Sum of electronic and thermal Enthalpies -1409.319063 Eh
Sum of electronic and thermal Free Energies -1409.380533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4558 2.2813 0.5540 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6478 -114.5597 -117.0372 -0.5057 -2.6542 -3.7733

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