GENERAL INFO

Title: 000033789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 O 6 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: -1515.18248848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8739 2.1066 3.3736 6.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3791 -130.8056 -148.1671 -16.1155 -28.5779 -1.4651

JOB |

Energies

Energy Value Units
SCF Done: -1515.18251300 Eh
Zero-point correction 0.251960 Eh
Thermal correction to Energy 0.275150 Eh
Thermal correction to Enthalpy 0.276094 Eh
Thermal correction to Gibbs Free Energy 0.193996 Eh
Sum of electronic and zero-point Energies -1514.930553 Eh
Sum of electronic and thermal Energies -1514.907363 Eh
Sum of electronic and thermal Enthalpies -1514.906419 Eh
Sum of electronic and thermal Free Energies -1514.988517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2686 -2.3956 -2.4644 6.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1428 -127.5660 -143.9203 18.2216 20.8404 -2.1309

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