GENERAL INFO

Title: 000247030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O2S
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: -1137.53402253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0546 1.3563 0.6002 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7361 -115.9735 -104.4557 0.2817 5.0266 4.1154

JOB |

Energies

Energy Value Units
SCF Done: -1137.53399598 Eh
Zero-point correction 0.207414 Eh
Thermal correction to Energy 0.223251 Eh
Thermal correction to Enthalpy 0.224195 Eh
Thermal correction to Gibbs Free Energy 0.163124 Eh
Sum of electronic and zero-point Energies -1137.326582 Eh
Sum of electronic and thermal Energies -1137.310745 Eh
Sum of electronic and thermal Enthalpies -1137.309801 Eh
Sum of electronic and thermal Free Energies -1137.370872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0479 -1.4791 0.1125 1.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2840 -112.1363 -108.8685 2.1340 -2.7062 -6.4751

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