GENERAL INFO

Title: 000260667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O6S
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: -1531.38377098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7532 -4.4602 -3.8774 5.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9575 -145.0556 -150.1238 30.3329 3.9989 4.1642

JOB |

Energies

Energy Value Units
SCF Done: -1531.38377242 Eh
Zero-point correction 0.244954 Eh
Thermal correction to Energy 0.266471 Eh
Thermal correction to Enthalpy 0.267415 Eh
Thermal correction to Gibbs Free Energy 0.193499 Eh
Sum of electronic and zero-point Energies -1531.138818 Eh
Sum of electronic and thermal Energies -1531.117302 Eh
Sum of electronic and thermal Enthalpies -1531.116358 Eh
Sum of electronic and thermal Free Energies -1531.190274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6933 4.4526 -3.5779 5.9577

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1867 -150.9123 -150.0836 27.8055 -0.8211 -2.2015

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