GENERAL INFO

Title: 000150940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1638.34641407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3701 -4.0452 0.2967 4.0729

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1645 -107.1509 -156.0352 0.6952 -2.7390 -1.2924

JOB |

Energies

Energy Value Units
SCF Done: -1638.34641574 Eh
Zero-point correction 0.310146 Eh
Thermal correction to Energy 0.330328 Eh
Thermal correction to Enthalpy 0.331272 Eh
Thermal correction to Gibbs Free Energy 0.259266 Eh
Sum of electronic and zero-point Energies -1638.036269 Eh
Sum of electronic and thermal Energies -1638.016088 Eh
Sum of electronic and thermal Enthalpies -1638.015143 Eh
Sum of electronic and thermal Free Energies -1638.087150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2404 4.4270 -0.0053 4.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.1193 -106.4645 -156.1279 -0.3085 0.0436 -0.0060

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