GENERAL INFO

Title: 000273059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2S2
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: -1484.52900015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4785 -0.9929 -0.1727 2.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4012 -120.0575 -129.1804 -2.5989 5.7507 -4.5081

JOB |

Energies

Energy Value Units
SCF Done: -1484.52897224 Eh
Zero-point correction 0.252762 Eh
Thermal correction to Energy 0.270045 Eh
Thermal correction to Enthalpy 0.270989 Eh
Thermal correction to Gibbs Free Energy 0.203875 Eh
Sum of electronic and zero-point Energies -1484.276210 Eh
Sum of electronic and thermal Energies -1484.258927 Eh
Sum of electronic and thermal Enthalpies -1484.257983 Eh
Sum of electronic and thermal Free Energies -1484.325098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4539 1.0678 0.0020 2.6761

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9955 -121.6330 -127.3790 1.2482 -6.5646 -5.5013

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