GENERAL INFO

Title: 000092266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 N 2 O 4 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: -1114.64599386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1508 -1.9978 0.7473 2.4236

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8665 -92.3132 -97.0341 -0.3609 -3.7690 -5.9603

JOB |

Energies

Energy Value Units
SCF Done: -1114.64599265 Eh
Zero-point correction 0.111657 Eh
Thermal correction to Energy 0.125434 Eh
Thermal correction to Enthalpy 0.126378 Eh
Thermal correction to Gibbs Free Energy 0.068828 Eh
Sum of electronic and zero-point Energies -1114.534336 Eh
Sum of electronic and thermal Energies -1114.520559 Eh
Sum of electronic and thermal Enthalpies -1114.519615 Eh
Sum of electronic and thermal Free Energies -1114.577164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8748 -1.8697 1.2696 2.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4081 -95.4311 -94.8269 1.1667 -5.7545 -6.0056

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