GENERAL INFO

Title: 000129881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66971
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 22 N 2 O 2 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: -1545.87048928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9946 2.6104 7.2714 7.9791

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6272 -172.0153 -176.5527 -17.6392 -19.3755 -10.2441

JOB |

Energies

Energy Value Units
SCF Done: -1545.87040297 Eh
Zero-point correction 0.390592 Eh
Thermal correction to Energy 0.416530 Eh
Thermal correction to Enthalpy 0.417474 Eh
Thermal correction to Gibbs Free Energy 0.330375 Eh
Sum of electronic and zero-point Energies -1545.479811 Eh
Sum of electronic and thermal Energies -1545.453873 Eh
Sum of electronic and thermal Enthalpies -1545.452929 Eh
Sum of electronic and thermal Free Energies -1545.540028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6143 3.2449 7.1087 7.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2569 -175.9018 -173.3099 -15.3836 -15.4374 -10.8084

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