GENERAL INFO

Title: 000275081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4S2
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: -1707.54431249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9000 0.3329 -0.7855 1.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1952 -132.8400 -132.4417 35.3449 12.1661 -5.0669

JOB |

Energies

Energy Value Units
SCF Done: -1707.54434851 Eh
Zero-point correction 0.229192 Eh
Thermal correction to Energy 0.249913 Eh
Thermal correction to Enthalpy 0.250858 Eh
Thermal correction to Gibbs Free Energy 0.175581 Eh
Sum of electronic and zero-point Energies -1707.315156 Eh
Sum of electronic and thermal Energies -1707.294435 Eh
Sum of electronic and thermal Enthalpies -1707.293491 Eh
Sum of electronic and thermal Free Energies -1707.368767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7253 0.1445 0.9957 1.2403

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8499 -150.4303 -130.4397 -34.1444 -2.9843 -3.5948

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