GENERAL INFO

Title: 000021744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2162.67088371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.0959 0.8688 -2.6381 17.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3774 -193.9324 -172.7409 3.9791 28.8953 3.1112

JOB |

Energies

Energy Value Units
SCF Done: -2162.67098233 Eh
Zero-point correction 0.367987 Eh
Thermal correction to Energy 0.397260 Eh
Thermal correction to Enthalpy 0.398204 Eh
Thermal correction to Gibbs Free Energy 0.301013 Eh
Sum of electronic and zero-point Energies -2162.302996 Eh
Sum of electronic and thermal Energies -2162.273722 Eh
Sum of electronic and thermal Enthalpies -2162.272778 Eh
Sum of electronic and thermal Free Energies -2162.369969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.9964 0.5743 -1.7452 18.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8859 -184.9098 -178.5724 23.0772 28.2156 12.1649

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