GENERAL INFO

Title: 000060870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 20 N 2 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: -1695.20273389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9908 1.0808 -3.5023 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8228 -177.0178 -184.1449 6.1988 13.7379 7.2293

JOB |

Energies

Energy Value Units
SCF Done: -1695.20265780 Eh
Zero-point correction 0.379733 Eh
Thermal correction to Energy 0.407036 Eh
Thermal correction to Enthalpy 0.407980 Eh
Thermal correction to Gibbs Free Energy 0.315649 Eh
Sum of electronic and zero-point Energies -1694.822925 Eh
Sum of electronic and thermal Energies -1694.795622 Eh
Sum of electronic and thermal Enthalpies -1694.794677 Eh
Sum of electronic and thermal Free Energies -1694.887008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4033 -0.8538 -3.4231 3.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3888 -180.1853 -190.6787 2.8371 -9.0235 0.7750

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