GENERAL INFO

Title: 000212776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2O3S
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: -1623.58916738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0210 -0.2546 1.1602 1.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1186 -175.9020 -171.9056 -2.3211 7.4280 -0.4772

JOB |

Energies

Energy Value Units
SCF Done: -1623.58926249 Eh
Zero-point correction 0.447159 Eh
Thermal correction to Energy 0.472710 Eh
Thermal correction to Enthalpy 0.473654 Eh
Thermal correction to Gibbs Free Energy 0.388384 Eh
Sum of electronic and zero-point Energies -1623.142104 Eh
Sum of electronic and thermal Energies -1623.116553 Eh
Sum of electronic and thermal Enthalpies -1623.115608 Eh
Sum of electronic and thermal Free Energies -1623.200879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9202 0.5847 1.1241 1.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3971 -174.6475 -174.3859 -3.5184 -9.7831 1.6666

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