GENERAL INFO

Title: 000260470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4S
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: -1344.26018365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0138 -2.6188 -4.1635 5.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8671 -119.1549 -127.0638 23.9721 -1.0053 2.3313

JOB |

Energies

Energy Value Units
SCF Done: -1344.26019142 Eh
Zero-point correction 0.256523 Eh
Thermal correction to Energy 0.274947 Eh
Thermal correction to Enthalpy 0.275892 Eh
Thermal correction to Gibbs Free Energy 0.209265 Eh
Sum of electronic and zero-point Energies -1344.003669 Eh
Sum of electronic and thermal Energies -1343.985244 Eh
Sum of electronic and thermal Enthalpies -1343.984300 Eh
Sum of electronic and thermal Free Energies -1344.050926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9537 2.6967 4.1275 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6342 -123.5312 -126.2581 -25.4653 2.2041 3.1845

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