GENERAL INFO

Title: 000092435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 3 O 3 S 2
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: -1649.74726718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2125 5.9495 -1.4887 7.4403

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3432 -132.2984 -128.5297 9.1537 -15.8849 -2.4303

JOB |

Energies

Energy Value Units
SCF Done: -1649.74721445 Eh
Zero-point correction 0.240558 Eh
Thermal correction to Energy 0.258093 Eh
Thermal correction to Enthalpy 0.259038 Eh
Thermal correction to Gibbs Free Energy 0.192739 Eh
Sum of electronic and zero-point Energies -1649.506656 Eh
Sum of electronic and thermal Energies -1649.489121 Eh
Sum of electronic and thermal Enthalpies -1649.488177 Eh
Sum of electronic and thermal Free Energies -1649.554476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2224 6.1103 -0.4356 7.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.2564 -131.4837 -128.3979 -12.2589 -10.3868 4.3225

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