GENERAL INFO

Title: 000158875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1288.72824786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2460 -4.0522 2.7545 8.7471

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1008 -115.0336 -127.8727 -6.3944 7.6975 -16.7102

JOB |

Energies

Energy Value Units
SCF Done: -1288.72822880 Eh
Zero-point correction 0.231345 Eh
Thermal correction to Energy 0.251262 Eh
Thermal correction to Enthalpy 0.252206 Eh
Thermal correction to Gibbs Free Energy 0.181058 Eh
Sum of electronic and zero-point Energies -1288.496884 Eh
Sum of electronic and thermal Energies -1288.476967 Eh
Sum of electronic and thermal Enthalpies -1288.476023 Eh
Sum of electronic and thermal Free Energies -1288.547171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0156 5.5595 -3.0684 8.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4396 -119.7310 -127.7003 8.0318 -10.4211 -14.5657

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