GENERAL INFO

Title: 000267936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O4S
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: -1326.96831358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1805 1.9814 3.1065 4.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0006 -140.1495 -122.6350 -1.6671 11.8341 -3.5849

JOB |

Energies

Energy Value Units
SCF Done: -1326.96823336 Eh
Zero-point correction 0.242691 Eh
Thermal correction to Energy 0.261864 Eh
Thermal correction to Enthalpy 0.262808 Eh
Thermal correction to Gibbs Free Energy 0.191932 Eh
Sum of electronic and zero-point Energies -1326.725542 Eh
Sum of electronic and thermal Energies -1326.706369 Eh
Sum of electronic and thermal Enthalpies -1326.705425 Eh
Sum of electronic and thermal Free Energies -1326.776301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7280 -3.1103 2.8503 4.2811

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0768 -137.4551 -124.3040 -9.6499 -8.4144 2.6132

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