GENERAL INFO

Title: 000227297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O3S2
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: -1611.68454152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0518 6.1574 -3.4177 7.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4851 -127.6685 -130.6867 -25.0891 -4.6658 2.0749

JOB |

Energies

Energy Value Units
SCF Done: -1611.68456965 Eh
Zero-point correction 0.231928 Eh
Thermal correction to Energy 0.251707 Eh
Thermal correction to Enthalpy 0.252651 Eh
Thermal correction to Gibbs Free Energy 0.181907 Eh
Sum of electronic and zero-point Energies -1611.452642 Eh
Sum of electronic and thermal Energies -1611.432863 Eh
Sum of electronic and thermal Enthalpies -1611.431918 Eh
Sum of electronic and thermal Free Energies -1611.502663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5132 5.3883 -4.8541 7.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3118 -124.4247 -132.2538 -27.0972 3.9027 -1.0842

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