GENERAL INFO

Title: 000112944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1215.15125564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6687 -1.2512 -2.6141 12.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4558 -98.2903 -107.2040 13.9258 10.3654 -8.4697

JOB |

Energies

Energy Value Units
SCF Done: -1215.15123720 Eh
Zero-point correction 0.261735 Eh
Thermal correction to Energy 0.282095 Eh
Thermal correction to Enthalpy 0.283039 Eh
Thermal correction to Gibbs Free Energy 0.210796 Eh
Sum of electronic and zero-point Energies -1214.889502 Eh
Sum of electronic and thermal Energies -1214.869142 Eh
Sum of electronic and thermal Enthalpies -1214.868198 Eh
Sum of electronic and thermal Free Energies -1214.940441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9792 -0.6888 3.9532 12.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0181 -93.5602 -114.2357 -9.6935 -7.1191 -3.9337

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