GENERAL INFO

Title: 000179116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 5 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: -2060.09934656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4235 -3.4113 4.1774 5.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.7517 -174.1103 -179.9613 14.0017 12.4349 -4.1200

JOB |

Energies

Energy Value Units
SCF Done: -2060.09925911 Eh
Zero-point correction 0.474199 Eh
Thermal correction to Energy 0.507058 Eh
Thermal correction to Enthalpy 0.508002 Eh
Thermal correction to Gibbs Free Energy 0.406195 Eh
Sum of electronic and zero-point Energies -2059.625061 Eh
Sum of electronic and thermal Energies -2059.592201 Eh
Sum of electronic and thermal Enthalpies -2059.591257 Eh
Sum of electronic and thermal Free Energies -2059.693064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5432 0.9009 4.2129 5.5780

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8613 -199.8693 -177.3207 8.7980 -3.7275 8.5479

Report data Creative Commons License
This HTML file Creative Commons License