GENERAL INFO

Title: 000215107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2S
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: -1176.67152633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0674 -1.5377 3.0073 4.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5144 -116.6660 -110.9187 4.8353 -15.9203 -1.1328

JOB |

Energies

Energy Value Units
SCF Done: -1176.67151850 Eh
Zero-point correction 0.234524 Eh
Thermal correction to Energy 0.251855 Eh
Thermal correction to Enthalpy 0.252799 Eh
Thermal correction to Gibbs Free Energy 0.184453 Eh
Sum of electronic and zero-point Energies -1176.436994 Eh
Sum of electronic and thermal Energies -1176.419663 Eh
Sum of electronic and thermal Enthalpies -1176.418719 Eh
Sum of electronic and thermal Free Energies -1176.487066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3548 -2.9986 -0.7561 4.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3098 -108.8778 -116.7272 16.4569 1.4125 0.7608

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