GENERAL INFO

Title: 000111251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 21 N 3 O 3 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: -1941.50793710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1277 1.9793 2.9427 3.5487

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1814 -195.8179 -235.0733 -1.5170 -3.6800 4.5362

JOB |

Energies

Energy Value Units
SCF Done: -1941.50788438 Eh
Zero-point correction 0.430143 Eh
Thermal correction to Energy 0.461171 Eh
Thermal correction to Enthalpy 0.462115 Eh
Thermal correction to Gibbs Free Energy 0.362398 Eh
Sum of electronic and zero-point Energies -1941.077742 Eh
Sum of electronic and thermal Energies -1941.046714 Eh
Sum of electronic and thermal Enthalpies -1941.045770 Eh
Sum of electronic and thermal Free Energies -1941.145486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -2.2332 -2.7560 3.5491

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2532 -194.8170 -235.3027 1.4443 3.8906 1.3809

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