GENERAL INFO

Title: 000177362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 3 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: -1713.49979346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5275 -0.7692 1.5671 2.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1344 -168.3268 -187.5910 -19.3424 -2.5298 16.0065

JOB |

Energies

Energy Value Units
SCF Done: -1713.49972535 Eh
Zero-point correction 0.407772 Eh
Thermal correction to Energy 0.438191 Eh
Thermal correction to Enthalpy 0.439135 Eh
Thermal correction to Gibbs Free Energy 0.342896 Eh
Sum of electronic and zero-point Energies -1713.091954 Eh
Sum of electronic and thermal Energies -1713.061534 Eh
Sum of electronic and thermal Enthalpies -1713.060590 Eh
Sum of electronic and thermal Free Energies -1713.156830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2913 0.1343 -1.9212 2.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4872 -184.7712 -188.6217 14.1973 0.9279 10.2493

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