GENERAL INFO

Title: 000270917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172396
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: -1611.68900453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1167 0.4806 0.7513 1.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6216 -116.2769 -125.8568 -14.9374 -4.7832 -7.1842

JOB |

Energies

Energy Value Units
SCF Done: -1611.68900829 Eh
Zero-point correction 0.231924 Eh
Thermal correction to Energy 0.251489 Eh
Thermal correction to Enthalpy 0.252434 Eh
Thermal correction to Gibbs Free Energy 0.182003 Eh
Sum of electronic and zero-point Energies -1611.457084 Eh
Sum of electronic and thermal Energies -1611.437519 Eh
Sum of electronic and thermal Enthalpies -1611.436575 Eh
Sum of electronic and thermal Free Energies -1611.507005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1373 -0.4213 0.7552 1.4287

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7751 -116.7599 -126.5412 -15.4465 4.5957 7.1603

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