GENERAL INFO

Title: 000179120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 N 2 O 7 S 1
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: -1812.23639137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1184 -7.2969 1.9998 7.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1391 -187.0386 -183.4970 2.4030 8.7381 6.5091

JOB |

Energies

Energy Value Units
SCF Done: -1812.23633520 Eh
Zero-point correction 0.477954 Eh
Thermal correction to Energy 0.512253 Eh
Thermal correction to Enthalpy 0.513197 Eh
Thermal correction to Gibbs Free Energy 0.407032 Eh
Sum of electronic and zero-point Energies -1811.758381 Eh
Sum of electronic and thermal Energies -1811.724082 Eh
Sum of electronic and thermal Enthalpies -1811.723138 Eh
Sum of electronic and thermal Free Energies -1811.829304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4319 6.9165 -1.8725 7.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7012 -186.8331 -184.0673 5.4379 -8.9301 3.8802

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