GENERAL INFO

Title: 000235612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16N2O9S2
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: -2390.08373091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0097 4.6377 -0.0557 4.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-358.0176 -205.8394 -219.8928 0.8395 30.1152 -0.1475

JOB |

Energies

Energy Value Units
SCF Done: -2390.08373426 Eh
Zero-point correction 0.338636 Eh
Thermal correction to Energy 0.371840 Eh
Thermal correction to Enthalpy 0.372784 Eh
Thermal correction to Gibbs Free Energy 0.270067 Eh
Sum of electronic and zero-point Energies -2389.745098 Eh
Sum of electronic and thermal Energies -2389.711894 Eh
Sum of electronic and thermal Enthalpies -2389.710950 Eh
Sum of electronic and thermal Free Energies -2389.813667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0087 4.6380 -0.0047 4.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-357.4082 -205.3257 -220.5027 -0.4131 31.4825 -0.1180

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