GENERAL INFO

Title: 000066634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 3 S 1
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: -1174.42073085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1398 1.0118 2.9915 6.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9164 -107.5667 -108.2985 17.7254 -13.7191 6.8814

JOB |

Energies

Energy Value Units
SCF Done: -1174.42069816 Eh
Zero-point correction 0.201137 Eh
Thermal correction to Energy 0.217303 Eh
Thermal correction to Enthalpy 0.218248 Eh
Thermal correction to Gibbs Free Energy 0.157204 Eh
Sum of electronic and zero-point Energies -1174.219561 Eh
Sum of electronic and thermal Energies -1174.203395 Eh
Sum of electronic and thermal Enthalpies -1174.202451 Eh
Sum of electronic and thermal Free Energies -1174.263494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0318 -1.5337 2.9530 6.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4005 -104.7191 -109.3369 17.1896 14.3946 -5.8657

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