GENERAL INFO

Title: 000118080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 2 O 5 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: -1657.19736963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3338 4.1167 -1.4429 8.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3943 -142.9618 -175.9372 9.4722 -6.6535 -9.0537

JOB |

Energies

Energy Value Units
SCF Done: -1657.19740972 Eh
Zero-point correction 0.385645 Eh
Thermal correction to Energy 0.413621 Eh
Thermal correction to Enthalpy 0.414565 Eh
Thermal correction to Gibbs Free Energy 0.323798 Eh
Sum of electronic and zero-point Energies -1656.811764 Eh
Sum of electronic and thermal Energies -1656.783789 Eh
Sum of electronic and thermal Enthalpies -1656.782844 Eh
Sum of electronic and thermal Free Energies -1656.873611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5817 1.3229 3.6852 8.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6200 -157.0071 -170.2445 -23.2185 -5.9148 14.1821

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