GENERAL INFO

Title: 000270110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O4S
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: -1661.75275661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7573 -3.2494 -3.2145 5.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4487 -174.0881 -181.6384 29.8004 5.0954 -5.2530

JOB |

Energies

Energy Value Units
SCF Done: -1661.75260056 Eh
Zero-point correction 0.460199 Eh
Thermal correction to Energy 0.487521 Eh
Thermal correction to Enthalpy 0.488465 Eh
Thermal correction to Gibbs Free Energy 0.401323 Eh
Sum of electronic and zero-point Energies -1661.292401 Eh
Sum of electronic and thermal Energies -1661.265080 Eh
Sum of electronic and thermal Enthalpies -1661.264136 Eh
Sum of electronic and thermal Free Energies -1661.351278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6589 3.9609 2.4374 5.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5994 -180.4648 -179.1340 -29.7714 0.7885 -4.6271

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