GENERAL INFO

Title: 000236957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N2S2
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: -1522.53214589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3439 -2.9521 -1.0403 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7951 -125.1582 -129.4187 -3.8490 -3.7096 -7.8176

JOB |

Energies

Energy Value Units
SCF Done: -1522.53219129 Eh
Zero-point correction 0.256907 Eh
Thermal correction to Energy 0.275434 Eh
Thermal correction to Enthalpy 0.276378 Eh
Thermal correction to Gibbs Free Energy 0.208291 Eh
Sum of electronic and zero-point Energies -1522.275284 Eh
Sum of electronic and thermal Energies -1522.256758 Eh
Sum of electronic and thermal Enthalpies -1522.255813 Eh
Sum of electronic and thermal Free Energies -1522.323901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6160 -2.5432 1.5891 3.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2281 -121.0738 -131.2610 2.4039 -4.1769 4.9203

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