GENERAL INFO

Title: 000001389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 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: -1655.95429559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3799 -5.9949 4.4999 7.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0334 -178.9561 -172.1678 35.1045 22.5542 -8.6189

JOB |

Energies

Energy Value Units
SCF Done: -1655.95430355 Eh
Zero-point correction 0.364436 Eh
Thermal correction to Energy 0.390874 Eh
Thermal correction to Enthalpy 0.391818 Eh
Thermal correction to Gibbs Free Energy 0.302786 Eh
Sum of electronic and zero-point Energies -1655.589867 Eh
Sum of electronic and thermal Energies -1655.563429 Eh
Sum of electronic and thermal Enthalpies -1655.562485 Eh
Sum of electronic and thermal Free Energies -1655.651518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5851 0.1069 7.4267 7.8645

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8785 -183.8758 -170.3488 38.7951 12.8676 -7.2056

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