GENERAL INFO

Title: 000262038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3S
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: -1250.73793784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9541 -3.1752 0.0990 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0148 -119.1591 -118.5091 -7.9052 -5.9142 -6.4886

JOB |

Energies

Energy Value Units
SCF Done: -1250.73795583 Eh
Zero-point correction 0.215361 Eh
Thermal correction to Energy 0.232445 Eh
Thermal correction to Enthalpy 0.233389 Eh
Thermal correction to Gibbs Free Energy 0.167731 Eh
Sum of electronic and zero-point Energies -1250.522595 Eh
Sum of electronic and thermal Energies -1250.505511 Eh
Sum of electronic and thermal Enthalpies -1250.504567 Eh
Sum of electronic and thermal Free Energies -1250.570225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8780 2.6677 1.8073 3.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0625 -124.4153 -112.3288 -11.9362 -0.0496 1.1953

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