GENERAL INFO

Title: 000161594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101607
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: -1695.07013218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0278 6.0265 -1.3256 7.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6023 -187.5184 -170.3949 -11.3420 15.1580 9.7231

JOB |

Energies

Energy Value Units
SCF Done: -1695.07013457 Eh
Zero-point correction 0.377331 Eh
Thermal correction to Energy 0.404565 Eh
Thermal correction to Enthalpy 0.405509 Eh
Thermal correction to Gibbs Free Energy 0.314898 Eh
Sum of electronic and zero-point Energies -1694.692804 Eh
Sum of electronic and thermal Energies -1694.665570 Eh
Sum of electronic and thermal Enthalpies -1694.664625 Eh
Sum of electronic and thermal Free Energies -1694.755237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1052 4.8444 2.1850 7.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.2507 -180.8280 -173.4807 9.4658 17.8217 -7.7461

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