GENERAL INFO

Title: 000102270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 20 N 2 O 5 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: -2074.57239988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1426 -1.2915 -1.0247 4.4585

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.1152 -208.0414 -236.1313 10.4534 -5.6064 -11.1438

JOB |

Energies

Energy Value Units
SCF Done: -2074.57209303 Eh
Zero-point correction 0.425931 Eh
Thermal correction to Energy 0.458236 Eh
Thermal correction to Enthalpy 0.459180 Eh
Thermal correction to Gibbs Free Energy 0.360845 Eh
Sum of electronic and zero-point Energies -2074.146162 Eh
Sum of electronic and thermal Energies -2074.113857 Eh
Sum of electronic and thermal Enthalpies -2074.112913 Eh
Sum of electronic and thermal Free Energies -2074.211248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3395 -0.2399 -0.9959 4.4588

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6784 -199.4500 -239.5510 5.2544 1.2843 4.2603

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