GENERAL INFO

Title: 000075663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 2 O 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: -1752.62376583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8490 -1.0009 1.6859 5.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8707 -129.6006 -158.3805 -6.1471 -7.4010 -0.2126

JOB |

Energies

Energy Value Units
SCF Done: -1752.62368739 Eh
Zero-point correction 0.343351 Eh
Thermal correction to Energy 0.368260 Eh
Thermal correction to Enthalpy 0.369204 Eh
Thermal correction to Gibbs Free Energy 0.286558 Eh
Sum of electronic and zero-point Energies -1752.280336 Eh
Sum of electronic and thermal Energies -1752.255428 Eh
Sum of electronic and thermal Enthalpies -1752.254484 Eh
Sum of electronic and thermal Free Energies -1752.337129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0790 0.4382 5.0995 5.2308

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5306 -153.5867 -170.6167 6.6765 -5.9051 -4.5717

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