GENERAL INFO

Title: 000068692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 N 4 O 4 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: -1691.56283082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2468 5.2338 -1.1975 5.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0852 -177.9487 -172.4323 32.4603 11.2025 -6.8031

JOB |

Energies

Energy Value Units
SCF Done: -1691.56272464 Eh
Zero-point correction 0.395701 Eh
Thermal correction to Energy 0.422505 Eh
Thermal correction to Enthalpy 0.423449 Eh
Thermal correction to Gibbs Free Energy 0.335685 Eh
Sum of electronic and zero-point Energies -1691.167024 Eh
Sum of electronic and thermal Energies -1691.140219 Eh
Sum of electronic and thermal Enthalpies -1691.139275 Eh
Sum of electronic and thermal Free Energies -1691.227040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1734 5.3699 -0.5627 5.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3202 -177.5936 -173.8027 30.2130 15.5446 -7.4279

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