GENERAL INFO

Title: 000244532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H22N4O4S
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: -1767.65559241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4491 -0.3549 3.2241 3.5526

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5748 -183.5389 -189.3138 4.5623 15.5147 -6.6979

JOB |

Energies

Energy Value Units
SCF Done: -1767.65557590 Eh
Zero-point correction 0.407320 Eh
Thermal correction to Energy 0.434655 Eh
Thermal correction to Enthalpy 0.435599 Eh
Thermal correction to Gibbs Free Energy 0.346539 Eh
Sum of electronic and zero-point Energies -1767.248256 Eh
Sum of electronic and thermal Energies -1767.220921 Eh
Sum of electronic and thermal Enthalpies -1767.219977 Eh
Sum of electronic and thermal Free Energies -1767.309037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4412 -1.8129 2.6943 3.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0417 -179.4577 -193.0105 -2.9026 15.2345 -1.4438

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