GENERAL INFO

Title: 000002660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 10 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: -2142.38916809 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4361 -5.0455 7.7786 9.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1095 -198.3690 -198.2924 -18.3200 -6.9053 5.0211

JOB |

Energies

Energy Value Units
SCF Done: -2142.38920475 Eh
Zero-point correction 0.415080 Eh
Thermal correction to Energy 0.451330 Eh
Thermal correction to Enthalpy 0.452274 Eh
Thermal correction to Gibbs Free Energy 0.338974 Eh
Sum of electronic and zero-point Energies -2141.974124 Eh
Sum of electronic and thermal Energies -2141.937874 Eh
Sum of electronic and thermal Enthalpies -2141.936930 Eh
Sum of electronic and thermal Free Energies -2142.050231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1274 4.9829 7.8292 9.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4338 -195.5291 -198.0492 -18.2972 6.4537 -3.9138

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