GENERAL INFO

Title: 000102223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 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: -1639.55499436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6610 3.0465 1.0545 3.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7655 -110.6003 -151.9811 2.4118 7.7920 8.9125

JOB |

Energies

Energy Value Units
SCF Done: -1639.55494362 Eh
Zero-point correction 0.333988 Eh
Thermal correction to Energy 0.354991 Eh
Thermal correction to Enthalpy 0.355935 Eh
Thermal correction to Gibbs Free Energy 0.283127 Eh
Sum of electronic and zero-point Energies -1639.220955 Eh
Sum of electronic and thermal Energies -1639.199953 Eh
Sum of electronic and thermal Enthalpies -1639.199008 Eh
Sum of electronic and thermal Free Energies -1639.271816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 3.7702 -0.0213 3.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0246 -108.2518 -154.3691 0.0077 0.8987 -0.0143

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