GENERAL INFO

Title: 000077908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 N 3 O 4 S 2
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: -1759.32605703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9228 0.2998 3.3691 5.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7569 -142.7081 -137.7697 -11.8528 13.6623 -5.2731

JOB |

Energies

Energy Value Units
SCF Done: -1759.32603473 Eh
Zero-point correction 0.182137 Eh
Thermal correction to Energy 0.200744 Eh
Thermal correction to Enthalpy 0.201688 Eh
Thermal correction to Gibbs Free Energy 0.131581 Eh
Sum of electronic and zero-point Energies -1759.143897 Eh
Sum of electronic and thermal Energies -1759.125291 Eh
Sum of electronic and thermal Enthalpies -1759.124346 Eh
Sum of electronic and thermal Free Energies -1759.194454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7696 -2.6121 -2.4074 5.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4450 -135.1243 -146.0564 18.9202 -2.0859 -1.7556

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