GENERAL INFO

Title: 000051749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1484.52676272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0367 3.0316 0.8242 4.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3617 -103.8369 -121.2701 6.2767 4.2385 1.2730

JOB |

Energies

Energy Value Units
SCF Done: -1484.52668292 Eh
Zero-point correction 0.252664 Eh
Thermal correction to Energy 0.270033 Eh
Thermal correction to Enthalpy 0.270977 Eh
Thermal correction to Gibbs Free Energy 0.205572 Eh
Sum of electronic and zero-point Energies -1484.274019 Eh
Sum of electronic and thermal Energies -1484.256650 Eh
Sum of electronic and thermal Enthalpies -1484.255706 Eh
Sum of electronic and thermal Free Energies -1484.321111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2291 2.8518 -0.7303 4.3696

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9242 -104.4787 -121.2828 -7.3354 3.4268 0.6303

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